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| Stem definition | Drug id | CAS RN |
|---|---|---|
| HIV protease inhibitors | 3609 | 174484-41-4 |
| Dose | Unit | Route |
|---|---|---|
| 1 | g | O |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 0.10 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 23.70 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DYRK1B,EGFR,EIF2AK3,ERBB2,GRK2,GSK3B,IKBKB,ITK,JAK2,JAK3,MAP2K6,MAP3K7,MAPK10,MAPK7,MAPK8,MAPK9,MAPKAPK2,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PRKDC,STK33,SYK,TEK,TTK,ZAP70 | 42 | |||
| kinase-selectivity-class | AXL,GRK2,MAP2K6,PDK4,TEK | 5 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 1 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 1 | Moderate | 0.72 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| June 22, 2005 | FDA | BOEHRINGER INGELHEIM |
| 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 |
|---|---|---|---|---|---|---|
| Schizophrenia | 1101.05 | 320.47 | 227 | 3869 | 14687 | 90609664 |
| Cholelithiasis | 816.95 | 320.47 | 227 | 3869 | 52279 | 90572072 |
| Hypomania | 789.31 | 320.47 | 158 | 3938 | 8739 | 90615612 |
| Jaundice cholestatic | 717.46 | 320.47 | 149 | 3947 | 9894 | 90614457 |
| Psychotic disorder | 544.65 | 320.47 | 148 | 3948 | 31082 | 90593269 |
| Hepatotoxicity | 514.44 | 320.47 | 154 | 3942 | 45688 | 90578663 |
| Blood bilirubin increased | 500.60 | 320.47 | 149 | 3947 | 43321 | 90581030 |
| Asthma-chronic obstructive pulmonary disease overlap syndrome | 451.89 | 320.47 | 90 | 4006 | 4809 | 90619542 |
| Total lung capacity increased | 449.68 | 320.47 | 90 | 4006 | 4931 | 90619420 |
| Sarcoidosis | 382.06 | 320.47 | 90 | 4006 | 10583 | 90613768 |
| Nasal polyps | 380.35 | 320.47 | 90 | 4006 | 10790 | 90613561 |
| Rhinitis allergic | 341.59 | 320.47 | 90 | 4006 | 16695 | 90607656 |
| Cardiac murmur | 334.39 | 320.47 | 90 | 4006 | 18104 | 90606247 |
| 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 |
|---|---|---|---|---|---|---|
| Virologic failure | 100.23 | 44.87 | 22 | 900 | 3972 | 42616441 |
| Acquired immunodeficiency syndrome | 86.22 | 44.87 | 14 | 908 | 494 | 42619919 |
| Multiple-drug resistance | 58.14 | 44.87 | 16 | 906 | 7306 | 42613107 |
| Dyschromatopsia | 57.42 | 44.87 | 10 | 912 | 539 | 42619874 |
| Viral mutation identified | 54.70 | 44.87 | 13 | 909 | 3318 | 42617095 |
| Drug resistance | 50.20 | 44.87 | 21 | 901 | 34227 | 42586186 |
| HIV infection | 47.49 | 44.87 | 10 | 912 | 1475 | 42618938 |
| Viral load increased | 45.60 | 44.87 | 11 | 911 | 2986 | 42617427 |
| 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 |
|---|---|---|---|---|---|---|
| Schizophrenia | 1068.98 | 123.86 | 231 | 4110 | 21595 | 110563363 |
| Cholelithiasis | 828.71 | 123.86 | 232 | 4109 | 63190 | 110521768 |
| Hypomania | 801.70 | 123.86 | 160 | 4181 | 10050 | 110574908 |
| Jaundice cholestatic | 693.80 | 123.86 | 151 | 4190 | 14457 | 110570501 |
| Psychotic disorder | 510.94 | 123.86 | 152 | 4189 | 50785 | 110534173 |
| Hepatotoxicity | 494.78 | 123.86 | 156 | 4185 | 63244 | 110521714 |
| Total lung capacity increased | 472.95 | 123.86 | 92 | 4249 | 5020 | 110579938 |
| Blood bilirubin increased | 455.09 | 123.86 | 153 | 4188 | 75819 | 110509139 |
| Asthma-chronic obstructive pulmonary disease overlap syndrome | 453.13 | 123.86 | 92 | 4249 | 6252 | 110578706 |
| Sarcoidosis | 390.39 | 123.86 | 92 | 4249 | 12487 | 110572471 |
| Nasal polyps | 385.98 | 123.86 | 92 | 4249 | 13108 | 110571850 |
| Rhinitis allergic | 358.03 | 123.86 | 92 | 4249 | 17830 | 110567128 |
| Cardiac murmur | 329.05 | 123.86 | 92 | 4249 | 24536 | 110560422 |
| Bronchiectasis | 293.32 | 123.86 | 92 | 4249 | 36401 | 110548557 |
| Vomiting | 257.67 | 123.86 | 240 | 4101 | 910435 | 109674523 |
| Hepatic enzyme increased | 254.12 | 123.86 | 157 | 4184 | 320735 | 110264223 |
| Pneumonia | 251.70 | 123.86 | 233 | 4108 | 876481 | 109708477 |
| Lung neoplasm malignant | 241.68 | 123.86 | 78 | 4263 | 33764 | 110551194 |
| Nausea | 206.54 | 123.86 | 246 | 4095 | 1235444 | 109349514 |
| Chronic obstructive pulmonary disease | 195.32 | 123.86 | 92 | 4249 | 109066 | 110475892 |
| Gastrooesophageal reflux disease | 152.04 | 123.86 | 92 | 4249 | 179884 | 110405074 |
| Condition aggravated | 127.87 | 123.86 | 150 | 4191 | 734686 | 109850272 |
| Wheezing | 125.04 | 123.86 | 93 | 4248 | 255137 | 110329821 |
None
| Source | Code | Description |
|---|---|---|
| ATC | J05AE09 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIVIRALS FOR SYSTEMIC USE DIRECT ACTING ANTIVIRALS Protease inhibitors |
| FDA MoA | N0000000246 | HIV Protease Inhibitors |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000998 | Antiviral Agents |
| MeSH PA | D019380 | Anti-HIV Agents |
| MeSH PA | D044966 | Anti-Retroviral Agents |
| FDA EPC | N0000175889 | Protease Inhibitor |
| CHEBI has role | CHEBI:22587 | antiviral agent |
| CHEBI has role | CHEBI:35660 | HIV protease inhibitor |
| CHEBI has role | CHEBI:36044 | antiviral drug |
| CHEBI has role | CHEBI:64946 | anti-HIV agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Human immunodeficiency virus infection | indication | 86406008 | DOID:526 |
| Intracranial hemorrhage | contraindication | 1386000 | |
| Hypercholesterolemia | contraindication | 13644009 | |
| Hyperbilirubinemia | contraindication | 14783006 | DOID:2741 |
| Hereditary factor VIII deficiency disease | contraindication | 28293008 | DOID:12134 |
| Hereditary factor IX deficiency disease | contraindication | 41788008 | DOID:12259 |
| Hepatic failure | contraindication | 59927004 | |
| Chronic type B viral hepatitis | contraindication | 61977001 | |
| Blood coagulation disorder | contraindication | 64779008 | DOID:1247 |
| Diabetes mellitus | contraindication | 73211009 | DOID:9351 |
| Hyperglycemia | contraindication | 80394007 | DOID:4195 |
| Procedure on central nervous system | contraindication | 118679007 | |
| Neoplasm of brain | contraindication | 126952004 | DOID:1319 |
| Inflammatory disease of liver | contraindication | 128241005 | |
| Chronic hepatitis C | contraindication | 128302006 | |
| Liver function tests abnormal | contraindication | 166603001 | |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Lesion of brain | contraindication | 301766008 | |
| Hypertriglyceridemia | contraindication | 302870006 | |
| Surgical procedure | contraindication | 387713003 | |
| Breastfeeding (mother) | contraindication | 413712001 | |
| Traumatic injury | contraindication | 417746004 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 5.13 | acidic |
| pKa2 | 6.12 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Cathepsin D | Enzyme | Ki | 4.82 | CHEMBL | |||||
| Multidrug resistance protein 1 | Transporter | WOMBAT-PK | |||||||
| Cathepsin E | Enzyme | Ki | 5.05 | CHEMBL | |||||
| Pepsin A-5 | Enzyme | Ki | 5.70 | CHEMBL | |||||
| Pol polyprotein | Enzyme | INHIBITOR | IC50 | 7.52 | CHEMBL | CHEMBL | |||
| Replicase polyprotein 1ab | Enzyme | IC50 | 5.13 | CHEMBL | |||||
| CAAX prenyl protease 1 homolog | Enzyme | IC50 | 5.92 | CHEMBL |
| ID | Source |
|---|---|
| 4024917 | VUID |
| N0000171602 | NUI |
| D08605 | KEGG_DRUG |
| 4024917 | VANDF |
| C0663733 | UMLSCUI |
| CHEBI:63628 | CHEBI |
| TPV | PDB_CHEM_ID |
| CHEMBL222559 | ChEMBL_ID |
| DB00932 | DRUGBANK_ID |
| C107201 | MESH_SUPPLEMENTAL_RECORD_UI |
| 12685 | IUPHAR_LIGAND_ID |
| 7774 | INN_ID |
| ZZT404XD09 | UNII |
| 54682461 | PUBCHEM_CID |
| 190548 | RXNORM |
| 20182 | MMSL |
| 69882 | MMSL |
| d05538 | MMSL |
| 010844 | NDDF |
| 418721002 | SNOMEDCT_US |
| 419409009 | SNOMEDCT_US |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| Aptivus | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0597-0003 | CAPSULE, LIQUID FILLED | 250 mg | ORAL | NDA | 33 sections |