| Stem definition | Drug id | CAS RN |
|---|---|---|
| serotonin (5-HT1) receptor agonists, sumatriptan derivatives | 4006 | 4350-09-8 |
None
| Property | Value | Reference |
|---|---|---|
| BA (Bioavailability) | 70 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.80 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 1.72 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 6.14 hours | Lombardo F, Berellini G, Obach RS |
None
| 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 |
|---|---|---|---|---|---|---|
| Gastric pH increased | 55.51 | 44.09 | 6 | 266 | 44 | 63488706 |
| 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 |
|---|---|---|---|---|---|---|
| Serotonin syndrome | 118.33 | 110.09 | 25 | 130 | 19908 | 34936868 |
| 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 |
|---|---|---|---|---|---|---|
| Serotonin syndrome | 99.42 | 53.60 | 26 | 360 | 45001 | 79699001 |
| Gastric pH increased | 53.87 | 53.60 | 6 | 380 | 52 | 79743950 |
None
| Source | Code | Description |
|---|---|---|
| ATC | N06AX01 | NERVOUS SYSTEM PSYCHOANALEPTICS ANTIDEPRESSANTS Other antidepressants |
| MeSH PA | D000928 | Antidepressive Agents |
| MeSH PA | D018687 | Antidepressive Agents, Second-Generation |
| MeSH PA | D002491 | Central Nervous System Agents |
| MeSH PA | D011619 | Psychotropic Drugs |
| CHEBI has role | CHEBI:75771 | Mus musculus metabolites |
| CHEBI has role | CHEBI:76924 | plant metabolites |
| CHEBI has role | CHEBI:77746 | Homo sapiens metabolite |
| CHEBI has role | CHEBI:25512 | neurotransmitters |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.23 | acidic |
| pKa2 | 10.82 | acidic |
| pKa3 | 13.4 | acidic |
| pKa4 | 9.51 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | GPCR | Ki | 9.04 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | EC50 | 6.89 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2B | GPCR | EC50 | 9 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2C | GPCR | EC50 | 9.74 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 7 | GPCR | Ki | 8.67 | CHEMBL |
| ID | Source |
|---|---|
| 4025452 | VUID |
| N0000176007 | NUI |
| D07339 | KEGG_DRUG |
| 4025452 | VANDF |
| C0000578 | UMLSCUI |
| CHEBI:17780 | CHEBI |
| 4PQ | PDB_CHEM_ID |
| CHEMBL350221 | ChEMBL_ID |
| DB02959 | DRUGBANK_ID |
| 439280 | PUBCHEM_CID |
| 4407 | INN_ID |
| C1LJO185Q9 | UNII |
| 94 | RXNORM |
| 17813 | MMSL |
| 59346 | MMSL |
| d04726 | MMSL |
| 005314 | NDDF |
| 008831 | NDDF |
| 73916008 | SNOMEDCT_US |
| D006916 | MESH_DESCRIPTOR_UI |
None