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| Stem definition | Drug id | CAS RN |
|---|---|---|
| angiotensin-converting enzyme inhibitors | 1424 | 89371-37-9 |
| Dose | Unit | Route |
|---|---|---|
| 10 | mg | O |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 5 % | Benet LZ, Broccatelli F, Oprea TI |
| BA (Bioavailability) | 20 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| S (Water solubility) | 54 mg/mL | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,EPHB4,ERBB2,GRK2,ITK,MAP3K21,MAP3K7,MAPK7,MAPKAPK2,NTRK2,PDK1,PDK2,PIK3CB,PRKDC,SIK2,STK33,SYK,TEK,TGFBR1 | 28 | |||
| kinase-selectivity-class | AXL,BRAF,EPHB4,GRK2,MAP2K6,MAPK7,STK33,TEK,TGFBR1 | 9 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 0.723 | Moderate | 0.69 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| rat-kpuu-brain | Rat brain Kpuu | 0.008 | % | Moderate | 0.69 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 1, 1993 | YEAR INTRODUCED |
| 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 |
|---|---|---|---|---|---|---|
| Cardiac failure | 53.69 | 42.58 | 22 | 592 | 109474 | 90518359 |
| Renal impairment | 44.33 | 42.58 | 19 | 595 | 105402 | 90522431 |
| 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 |
|---|---|---|---|---|---|---|
| Cerebral infarction | 54.35 | 28.50 | 22 | 955 | 31147 | 42589211 |
| Interstitial lung disease | 32.60 | 28.50 | 21 | 956 | 78441 | 42541917 |
| Cardiac failure | 31.18 | 28.50 | 23 | 954 | 106833 | 42513525 |
| 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 |
|---|---|---|---|---|---|---|
| Cardiac failure | 80.71 | 29.09 | 45 | 1709 | 187581 | 110399964 |
| Cerebral infarction | 75.38 | 29.09 | 29 | 1725 | 51809 | 110535736 |
| Renal impairment | 61.96 | 29.09 | 38 | 1716 | 188407 | 110399138 |
| Hepatic function abnormal | 54.20 | 29.09 | 27 | 1727 | 89268 | 110498277 |
| Interstitial lung disease | 50.68 | 29.09 | 30 | 1724 | 139304 | 110448241 |
| Altered state of consciousness | 45.85 | 29.09 | 21 | 1733 | 57605 | 110529940 |
| Embolic stroke | 32.95 | 29.09 | 10 | 1744 | 8733 | 110578812 |
None
| Source | Code | Description |
|---|---|---|
| ATC | C09AA16 | CARDIOVASCULAR SYSTEM AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM ACE INHIBITORS, PLAIN ACE inhibitors, plain |
| MeSH PA | D000806 | Angiotensin-Converting Enzyme Inhibitors |
| MeSH PA | D000959 | Antihypertensive Agents |
| MeSH PA | D002317 | Cardiovascular Agents |
| MeSH PA | D004791 | Enzyme Inhibitors |
| MeSH PA | D011480 | Protease Inhibitors |
| CHEBI has role | CHEBI:35457 | EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
| CHEBI has role | CHEBI:35554 | cardiovascular drug |
| CHEBI has role | CHEBI:35674 | antihypertensive agent |
| CHEBI has role | CHEBI:50266 | prodrug |
| CHEBI has role | CHEBI:49103 | drug metabolite |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Hypertensive disorder | indication | 38341003 | DOID:10763 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.49 | acidic |
| pKa2 | 4.83 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Enzyme | INHIBITOR | IC50 | 5 | CHEMBL | SCIENTIFIC LITERATURE |
| ID | Source |
|---|---|
| D01549 | KEGG_DRUG |
| 89396-94-1 | SECONDARY_CAS_RN |
| C0165703 | UMLSCUI |
| CHEBI:135654 | CHEBI |
| CHEMBL317094 | ChEMBL_ID |
| DB11783 | DRUGBANK_ID |
| C065166 | MESH_SUPPLEMENTAL_RECORD_UI |
| 5464343 | PUBCHEM_CID |
| 6377 | IUPHAR_LIGAND_ID |
| 6394 | INN_ID |
| BW7H1TJS22 | UNII |
| 259335 | RXNORM |
| 007791 | NDDF |
| 007792 | NDDF |
| 395741003 | SNOMEDCT_US |
| 395984005 | SNOMEDCT_US |
| 426163004 | SNOMEDCT_US |
| C0246977 | UMLSCUI |
| CHEMBL99701 | ChEMBL_ID |
| 89371-44-8 | SECONDARY_CAS_RN |
| 5464344 | PUBCHEM_CID |
| 6378 | IUPHAR_LIGAND_ID |
| 7209 | INN_ID |
| C078006 | MESH_SUPPLEMENTAL_RECORD_UI |
| WUU07Y30IA | UNII |
| CHEBI:141520 | CHEBI |
| BW7H1TJS22 | INXIGHT DRUGS |
| WUU07Y30IA | INXIGHT DRUGS |
None