Stem definition | Drug id | CAS RN |
---|---|---|
neurokinin NK1 (substance P) receptor antagonist | 230 | 170729-80-3 |
Dose | Unit | Route |
---|---|---|
165 | mg | O |
150 | mg | P |
Property | Value | Reference |
---|---|---|
BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Benet LZ, Broccatelli F, Oprea TI |
EoM (Fraction excreted unchanged in urine) | 0 % | Benet LZ, Broccatelli F, Oprea TI |
MRTD (Maximum Recommended Therapeutic Daily Dose) | 3.34 µM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
BA (Bioavailability) | 62.50 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
Vd (Volume of distribution) | 0.94 L/kg | Lombardo F, Berellini G, Obach RS |
CL (Clearance) | 1 mL/min/kg | Lombardo F, Berellini G, Obach RS |
fu (Fraction unbound in plasma) | 0.05 % | Lombardo F, Berellini G, Obach RS |
t_half (Half-life) | 13 hours | Lombardo F, Berellini G, Obach RS |
Date | Agency | Company | Orphan |
---|---|---|---|
March 27, 2003 | FDA | MERCK |
MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
---|---|---|---|---|---|---|
Febrile neutropenia | 354.49 | 17.15 | 288 | 17073 | 94339 | 46574362 |
Nausea | 209.20 | 17.15 | 642 | 16719 | 686812 | 45981889 |
Erythema | 161.13 | 17.15 | 230 | 17131 | 142590 | 46526111 |
Mucosal inflammation | 159.17 | 17.15 | 125 | 17236 | 38851 | 46629850 |
Neutropenia | 157.72 | 17.15 | 228 | 17133 | 142976 | 46525725 |
Encephalopathy | 148.66 | 17.15 | 113 | 17248 | 33476 | 46635225 |
Drug ineffective | 101.36 | 17.15 | 64 | 17297 | 677774 | 45990927 |
Febrile bone marrow aplasia | 95.46 | 17.15 | 48 | 17313 | 6814 | 46661887 |
Flushing | 94.08 | 17.15 | 118 | 17243 | 64496 | 46604205 |
Atelectasis | 87.05 | 17.15 | 65 | 17296 | 18725 | 46649976 |
Computerised tomogram thorax abnormal | 84.90 | 17.15 | 28 | 17333 | 1333 | 46667368 |
Pyrexia | 80.41 | 17.15 | 298 | 17063 | 348504 | 46320197 |
Hypoxia | 66.56 | 17.15 | 89 | 17272 | 51749 | 46616952 |
Hepatocellular injury | 61.66 | 17.15 | 65 | 17296 | 29457 | 46639244 |
Vomiting | 61.19 | 17.15 | 330 | 17031 | 452464 | 46216237 |
Hyponatraemia | 60.40 | 17.15 | 123 | 17238 | 101209 | 46567492 |
Bone marrow failure | 59.63 | 17.15 | 64 | 17297 | 29605 | 46639096 |
Decreased appetite | 59.00 | 17.15 | 182 | 17179 | 193654 | 46475047 |
Palmar-plantar erythrodysaesthesia syndrome | 55.63 | 17.15 | 52 | 17309 | 20399 | 46648302 |
Vascular pain | 55.10 | 17.15 | 17 | 17344 | 651 | 46668050 |
Dyspnoea | 54.97 | 17.15 | 353 | 17008 | 515195 | 46153506 |
Infusion site streaking | 51.51 | 17.15 | 14 | 17347 | 339 | 46668362 |
Diarrhoea | 50.63 | 17.15 | 368 | 16993 | 559234 | 46109467 |
Constipation | 49.77 | 17.15 | 160 | 17201 | 173937 | 46494764 |
Neutrophil count decreased | 48.90 | 17.15 | 70 | 17291 | 43356 | 46625345 |
Sense of oppression | 47.73 | 17.15 | 17 | 17344 | 1022 | 46667679 |
Fall | 46.36 | 17.15 | 33 | 17328 | 329064 | 46339637 |
Aplasia | 43.90 | 17.15 | 23 | 17338 | 3553 | 46665148 |
Respiratory syncytial virus infection | 42.62 | 17.15 | 25 | 17336 | 4810 | 46663891 |
Inappropriate antidiuretic hormone secretion | 42.53 | 17.15 | 38 | 17323 | 14064 | 46654637 |
Gastrointestinal disorder | 41.17 | 17.15 | 77 | 17284 | 59499 | 46609202 |
Hypersensitivity | 39.23 | 17.15 | 134 | 17227 | 150187 | 46518514 |
Alveolitis | 39.18 | 17.15 | 19 | 17342 | 2494 | 46666207 |
Oral pain | 38.81 | 17.15 | 47 | 17314 | 24750 | 46643951 |
Chemotherapy | 36.44 | 17.15 | 15 | 17346 | 1337 | 46667364 |
Anaphylactic shock | 36.00 | 17.15 | 41 | 17320 | 20233 | 46648468 |
Tonsillar haemorrhage | 34.20 | 17.15 | 9 | 17352 | 192 | 46668509 |
Cerebellar syndrome | 33.43 | 17.15 | 19 | 17342 | 3446 | 46665255 |
Abdominal pain | 33.20 | 17.15 | 171 | 17190 | 229860 | 46438841 |
Interstitial lung disease | 32.72 | 17.15 | 66 | 17295 | 53883 | 46614818 |
Feeling hot | 32.65 | 17.15 | 54 | 17307 | 37874 | 46630827 |
Chest discomfort | 32.42 | 17.15 | 90 | 17271 | 90179 | 46578522 |
Neuropathy peripheral | 32.03 | 17.15 | 90 | 17271 | 90803 | 46577898 |
Intestinal strangulation | 29.99 | 17.15 | 7 | 17354 | 89 | 46668612 |
Depression | 29.76 | 17.15 | 13 | 17348 | 170091 | 46498610 |
Joint swelling | 28.57 | 17.15 | 13 | 17348 | 166060 | 46502641 |
Hypomagnesaemia | 28.28 | 17.15 | 38 | 17323 | 22172 | 46646529 |
Drug intolerance | 27.75 | 17.15 | 10 | 17351 | 147039 | 46521662 |
Injection site pain | 26.69 | 17.15 | 4 | 17357 | 107148 | 46561553 |
Weight increased | 26.58 | 17.15 | 14 | 17347 | 164459 | 46504242 |
Toxicity to various agents | 26.32 | 17.15 | 24 | 17337 | 211742 | 46456959 |
Anorectal disorder | 26.14 | 17.15 | 12 | 17349 | 1392 | 46667309 |
Colony stimulating factor therapy | 25.79 | 17.15 | 8 | 17353 | 312 | 46668389 |
Intercepted product administration error | 25.65 | 17.15 | 6 | 17355 | 77 | 46668624 |
Sputum abnormal | 24.77 | 17.15 | 8 | 17353 | 356 | 46668345 |
Oropharyngeal discomfort | 24.45 | 17.15 | 15 | 17346 | 3130 | 46665571 |
Gastrointestinal scarring | 24.17 | 17.15 | 7 | 17354 | 215 | 46668486 |
Thrombocytopenic purpura | 24.12 | 17.15 | 11 | 17350 | 1257 | 46667444 |
Leukopenia | 23.41 | 17.15 | 67 | 17294 | 68276 | 46600425 |
Hypokalaemia | 23.40 | 17.15 | 79 | 17282 | 87945 | 46580756 |
Gait disturbance | 22.55 | 17.15 | 13 | 17348 | 145250 | 46523451 |
Periorbital cellulitis | 22.28 | 17.15 | 8 | 17353 | 492 | 46668209 |
Laryngeal discomfort | 22.20 | 17.15 | 7 | 17354 | 288 | 46668413 |
Antinuclear antibody | 22.14 | 17.15 | 8 | 17353 | 501 | 46668200 |
Pain | 22.01 | 17.15 | 97 | 17264 | 476851 | 46191850 |
Body temperature abnormal | 21.88 | 17.15 | 10 | 17351 | 1148 | 46667553 |
Dysgeusia | 21.59 | 17.15 | 47 | 17314 | 40444 | 46628257 |
Myocardial infarction | 21.39 | 17.15 | 5 | 17356 | 97523 | 46571178 |
Tumour pain | 21.32 | 17.15 | 10 | 17351 | 1219 | 46667482 |
Anaphylactic reaction | 21.12 | 17.15 | 55 | 17306 | 53057 | 46615644 |
Hypermagnesaemia | 20.75 | 17.15 | 9 | 17352 | 913 | 46667788 |
Infusion site vesicles | 20.57 | 17.15 | 7 | 17354 | 367 | 46668334 |
Subacute cutaneous lupus erythematosus | 19.83 | 17.15 | 11 | 17350 | 1904 | 46666797 |
Phlebitis | 19.70 | 17.15 | 17 | 17344 | 6009 | 46662692 |
Hallucination, tactile | 19.57 | 17.15 | 6 | 17355 | 225 | 46668476 |
Administration site oedema | 18.93 | 17.15 | 4 | 17357 | 31 | 46668670 |
Paraesthesia | 18.81 | 17.15 | 90 | 17271 | 117347 | 46551354 |
Bronchitis | 18.68 | 17.15 | 8 | 17353 | 105971 | 46562730 |
Abdominal operation | 18.68 | 17.15 | 7 | 17354 | 486 | 46668215 |
Dehydration | 18.58 | 17.15 | 112 | 17249 | 159428 | 46509273 |
Toxic encephalopathy | 18.02 | 17.15 | 15 | 17346 | 5047 | 46663654 |
White blood cell count decreased | 17.97 | 17.15 | 86 | 17275 | 112145 | 46556556 |
Hypophagia | 17.93 | 17.15 | 36 | 17325 | 29270 | 46639431 |
Musculoskeletal stiffness | 17.92 | 17.15 | 7 | 17354 | 97986 | 46570715 |
Exposure during pregnancy | 17.79 | 17.15 | 9 | 17352 | 108203 | 46560498 |
MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
---|---|---|---|---|---|---|
Febrile neutropenia | 156.35 | 18.90 | 196 | 11050 | 106497 | 29834735 |
Hiccups | 105.03 | 18.90 | 57 | 11189 | 9377 | 29931855 |
Erythema | 91.21 | 18.90 | 128 | 11118 | 77323 | 29863909 |
Nausea | 86.89 | 18.90 | 276 | 10970 | 296681 | 29644551 |
Neutropenia | 81.80 | 18.90 | 161 | 11085 | 128379 | 29812853 |
Hypersensitivity | 80.10 | 18.90 | 100 | 11146 | 53928 | 29887304 |
Neutrophil count decreased | 71.75 | 18.90 | 84 | 11162 | 42370 | 29898862 |
Drug ineffective | 64.15 | 18.90 | 24 | 11222 | 340363 | 29600869 |
Vomiting | 60.18 | 18.90 | 200 | 11046 | 219618 | 29721614 |
Thrombocytopenia | 57.07 | 18.90 | 145 | 11101 | 136899 | 29804333 |
Fixed eruption | 52.81 | 18.90 | 19 | 11227 | 1165 | 29940067 |
Intestinal ischaemia | 51.08 | 18.90 | 32 | 11214 | 6865 | 29934367 |
Decreased appetite | 50.77 | 18.90 | 147 | 11099 | 149763 | 29791469 |
Diarrhoea | 47.85 | 18.90 | 249 | 10997 | 333854 | 29607378 |
Encephalopathy | 46.71 | 18.90 | 59 | 11187 | 32146 | 29909086 |
Hepatocellular injury | 45.70 | 18.90 | 52 | 11194 | 25419 | 29915813 |
Mouth ulceration | 42.93 | 18.90 | 34 | 11212 | 10575 | 29930657 |
Stomatitis | 42.89 | 18.90 | 61 | 11185 | 37218 | 29904014 |
Testicular germ cell cancer metastatic | 42.58 | 18.90 | 9 | 11237 | 69 | 29941163 |
Aplasia | 41.09 | 18.90 | 23 | 11223 | 4014 | 29937218 |
Toxicity to various agents | 37.72 | 18.90 | 10 | 11236 | 177173 | 29764059 |
Sense of oppression | 34.53 | 18.90 | 11 | 11235 | 464 | 29940768 |
Stoma site pain | 33.83 | 18.90 | 12 | 11234 | 706 | 29940526 |
Emotional disorder | 33.67 | 18.90 | 22 | 11224 | 5072 | 29936160 |
Change of bowel habit | 33.25 | 18.90 | 13 | 11233 | 1004 | 29940228 |
Toxic encephalopathy | 33.17 | 18.90 | 21 | 11225 | 4588 | 29936644 |
Seminoma | 32.53 | 18.90 | 9 | 11237 | 231 | 29941001 |
Mucosal inflammation | 32.31 | 18.90 | 48 | 11198 | 30446 | 29910786 |
Oral pain | 31.32 | 18.90 | 27 | 11219 | 9442 | 29931790 |
Neuropathy peripheral | 30.76 | 18.90 | 76 | 11170 | 70399 | 29870833 |
Febrile bone marrow aplasia | 30.74 | 18.90 | 25 | 11221 | 8072 | 29933160 |
Alopecia | 30.65 | 18.90 | 37 | 11209 | 19238 | 29921994 |
Bone marrow failure | 30.29 | 18.90 | 46 | 11200 | 29739 | 29911493 |
White blood cell count decreased | 29.98 | 18.90 | 84 | 11162 | 83863 | 29857369 |
Paraesthesia | 28.53 | 18.90 | 63 | 11183 | 54264 | 29886968 |
Flushing | 27.83 | 18.90 | 44 | 11202 | 29448 | 29911784 |
Anaphylactic shock | 27.55 | 18.90 | 30 | 11216 | 13963 | 29927269 |
Leukopenia | 27.12 | 18.90 | 63 | 11183 | 56096 | 29885136 |
Enteritis | 26.25 | 18.90 | 21 | 11225 | 6624 | 29934608 |
Large intestine perforation | 25.68 | 18.90 | 22 | 11224 | 7629 | 29933603 |
Anaphylactic reaction | 25.37 | 18.90 | 41 | 11205 | 27941 | 29913291 |
Platelet count increased | 25.08 | 18.90 | 23 | 11223 | 8719 | 29932513 |
Septic shock | 25.05 | 18.90 | 66 | 11180 | 63541 | 29877691 |
Dehydration | 24.90 | 18.90 | 102 | 11144 | 123437 | 29817795 |
Interstitial lung disease | 24.26 | 18.90 | 63 | 11183 | 60134 | 29881098 |
Chemotherapeutic drug level increased | 23.95 | 18.90 | 7 | 11239 | 220 | 29941012 |
Jaundice | 23.42 | 18.90 | 43 | 11203 | 32443 | 29908789 |
Constipation | 23.37 | 18.90 | 94 | 11152 | 112812 | 29828420 |
Acute kidney injury | 23.32 | 18.90 | 179 | 11067 | 273663 | 29667569 |
Platelet count decreased | 23.29 | 18.90 | 90 | 11156 | 106039 | 29835193 |
Pyrexia | 22.63 | 18.90 | 188 | 11058 | 294301 | 29646931 |
Incorrect drug administration rate | 21.98 | 18.90 | 10 | 11236 | 1126 | 29940106 |
Peritonitis | 21.71 | 18.90 | 33 | 11213 | 21342 | 29919890 |
Hyperammonaemic encephalopathy | 20.12 | 18.90 | 11 | 11235 | 1833 | 29939399 |
Necrotising ulcerative gingivostomatitis | 19.80 | 18.90 | 5 | 11241 | 89 | 29941143 |
Cardiac failure congestive | 19.45 | 18.90 | 4 | 11242 | 84403 | 29856829 |
Source | Code | Description |
---|---|---|
ATC | A04AD12 | ALIMENTARY TRACT AND METABOLISM ANTIEMETICS AND ANTINAUSEANTS ANTIEMETICS AND ANTINAUSEANTS Other antiemetics |
FDA MoA | N0000010262 | Neurokinin 1 Antagonists |
FDA EPC | N0000175786 | Substance P/Neurokinin-1 Receptor Antagonist |
MeSH PA | D000932 | Antiemetics |
MeSH PA | D002491 | Central Nervous System Agents |
MeSH PA | D005765 | Gastrointestinal Agents |
MeSH PA | D064729 | Neurokinin-1 Receptor Antagonists |
MeSH PA | D018377 | Neurotransmitter Agents |
MeSH PA | D018373 | Peripheral Nervous System Agents |
FDA MoA | N0000182141 | Cytochrome P450 3A4 Inhibitors |
FDA MoA | N0000185506 | Cytochrome P450 3A4 Inducers |
FDA MoA | N0000185507 | Cytochrome P450 2C9 Inducers |
CHEBI has role | CHEBI:35469 | thymoanaleptics |
CHEBI has role | CHEBI:49110 | peripheral nervous system agent |
CHEBI has role | CHEBI:50919 | antiemetico |
CHEBI has role | CHEBI:55350 | neurokinin-1 receptor antagonists |
CHEBI has role | CHEBI:55351 | substance p receptor antagonists |
Disease | Relation | SNOMED_ID | DOID |
---|---|---|---|
Chemotherapy-induced nausea and vomiting | indication | 236084000 | |
Prevention of Post-Operative Nausea and Vomiting | indication | ||
Hepatic failure | contraindication | 59927004 |
Dissociation level | Dissociation constant | Type (acidic/basic) |
---|---|---|
pKa1 | 8.8 | acidic |
pKa2 | 13.0 | acidic |
pKa3 | 3.22 | Basic |
pKa4 | 2.56 | Basic |
None
None
Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
---|---|---|---|---|---|---|---|---|---|
Substance-P receptor | GPCR | ANTAGONIST | Ki | 10.70 | CHEMBL | CHEMBL | |||
Cytochrome P450 3A4 | Enzyme | WOMBAT-PK | |||||||
Neuromedin-K receptor | GPCR | Ki | 6.34 | CHEMBL | |||||
Substance-P receptor | Unclassified | IC50 | 10.05 | CHEMBL |
ID | Source |
---|---|
1NF15YR6UY | UNII |
D02968 | KEGG_DRUG |
C1176306 | UMLSCUI |
CHEBI:499361 | CHEBI |
CHEMBL1471 | ChEMBL_ID |
CHEMBL1201782 | ChEMBL_ID |
DB00673 | DRUGBANK_ID |
D000077608 | MESH_DESCRIPTOR_UI |
135413536 | PUBCHEM_CID |
8050 | INN_ID |
3490 | IUPHAR_LIGAND_ID |
357280 | RXNORM |
17180 | MMSL |
247683 | MMSL |
46392 | MMSL |
d04855 | MMSL |
009926 | NDDF |
398690007 | SNOMEDCT_US |
409205009 | SNOMEDCT_US |
4021391 | VANDF |
Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
---|---|---|---|---|---|---|---|---|
EMEND | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0006-0461 | CAPSULE | 80 mg | ORAL | NDA | 31 sections |
EMEND | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0006-0462 | CAPSULE | 125 mg | ORAL | NDA | 31 sections |
EMEND | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0006-0464 | CAPSULE | 40 mg | ORAL | NDA | 31 sections |
EMEND | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0006-3066 | POWDER, FOR SUSPENSION | 125 mg | ORAL | NDA | 31 sections |
Aprepitant | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0781-2321 | CAPSULE | 40 mg | ORAL | ANDA | 26 sections |
Aprepitant | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0781-2322 | CAPSULE | 80 mg | ORAL | ANDA | 26 sections |
Aprepitant | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0781-2323 | CAPSULE | 125 mg | ORAL | ANDA | 26 sections |
APREPITANT | HUMAN PRESCRIPTION DRUG LABEL | 1 | 13668-591 | CAPSULE | 40 mg | ORAL | ANDA | 24 sections |
APREPITANT | HUMAN PRESCRIPTION DRUG LABEL | 1 | 13668-592 | CAPSULE | 80 mg | ORAL | ANDA | 24 sections |
APREPITANT | HUMAN PRESCRIPTION DRUG LABEL | 1 | 13668-593 | CAPSULE | 125 mg | ORAL | ANDA | 24 sections |
EMEND | HUMAN PRESCRIPTION DRUG LABEL | 1 | 42254-160 | CAPSULE | 40 mg | ORAL | NDA | 26 sections |
CINVANTI | HUMAN PRESCRIPTION DRUG LABEL | 1 | 47426-201 | INJECTION, EMULSION | 130 mg | INTRAVENOUS | NDA | 28 sections |
EMEND | HUMAN PRESCRIPTION DRUG LABEL | 1 | 54868-5231 | CAPSULE | 80 mg | ORAL | NDA | 26 sections |
Aprepitant | HUMAN PRESCRIPTION DRUG LABEL | 1 | 68462-583 | CAPSULE | 40 mg | ORAL | ANDA | 25 sections |
Aprepitant | HUMAN PRESCRIPTION DRUG LABEL | 1 | 68462-584 | CAPSULE | 80 mg | ORAL | ANDA | 25 sections |
Aprepitant | HUMAN PRESCRIPTION DRUG LABEL | 1 | 68462-585 | CAPSULE | 125 mg | ORAL | ANDA | 25 sections |