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| Stem definition | Drug id | CAS RN |
|---|---|---|
| ergot alkaloid derivatives | 1621 | 50-37-3 |
None
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 0.03 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 71 % |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AKT2,AKT3,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,JAK2,JAK3,KDR,MAP2K6,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPKAPK2,MET,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ZAP70 | 49 | |||
| kinase-selectivity-class | ACVR2B,AXL,BRAF,EIF2AK3,MAP2K6,STK33 | 6 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 1, 1957 | YEAR INTRODUCED |
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 |
|---|---|---|---|---|---|---|
| Drug abuse | 222.03 | 85.50 | 75 | 555 | 104696 | 42516009 |
| Alcohol abuse | 114.37 | 85.50 | 23 | 607 | 4026 | 42616679 |
| Drug dependence | 111.52 | 85.50 | 33 | 597 | 29061 | 42591644 |
| Substance abuse | 101.53 | 85.50 | 24 | 606 | 8881 | 42611824 |
| Intentional product misuse | 94.40 | 85.50 | 35 | 595 | 61865 | 42558840 |
| 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 |
|---|---|---|---|---|---|---|
| Drug abuse | 284.41 | 89.54 | 86 | 689 | 177325 | 110411199 |
| Drug dependence | 180.06 | 89.54 | 46 | 729 | 49974 | 110538550 |
| Substance abuse | 139.99 | 89.54 | 29 | 746 | 12434 | 110576090 |
| Alcohol abuse | 133.46 | 89.54 | 24 | 751 | 4905 | 110583619 |
| Intentional product misuse | 131.71 | 89.54 | 45 | 730 | 132859 | 110455665 |
None
| Source | Code | Description |
|---|---|---|
| MeSH PA | D006213 | Hallucinogens |
| MeSH PA | D011619 | Psychotropic Drugs |
| MeSH PA | D012702 | Serotonin Antagonists |
| MeSH PA | D017366 | Serotonin Receptor Agonists |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018490 | Serotonin Agents |
| CHEBI has role | CHEBI:35469 | antidepressant |
| CHEBI has role | CHEBI:35474 | anxiolytic drug |
| CHEBI has role | CHEBI:35480 | analgesic |
| CHEBI has role | CHEBI:35499 | hallucinogen |
| CHEBI has role | CHEBI:35941 | serotonergic agonist |
| CHEBI has role | CHEBI:51065 | dopamine agonist |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.56 | acidic |
| pKa2 | 6.52 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | GPCR | Ki | 6.85 | CHEMBL | |||||
| Beta-2 adrenergic receptor | GPCR | Ki | 6.13 | CHEMBL | |||||
| D(2) dopamine receptor | GPCR | EC50 | 6.98 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | Ki | 8.86 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | Ki | 9.12 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 2B | GPCR | Ki | 7.52 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2C | GPCR | Ki | 8.30 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 6 | GPCR | Ki | 8.40 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 7 | GPCR | Kd | 8.52 | CHEMBL | |||||
| D(3) dopamine receptor | GPCR | Ki | 6.90 | WOMBAT-PK | |||||
| D(1B) dopamine receptor | GPCR | Ki | 6.47 | CHEMBL | |||||
| Histamine H1 receptor | GPCR | Ki | 5.81 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 1D | GPCR | Ki | 8.41 | CHEMBL | |||||
| D(4) dopamine receptor | GPCR | Ki | 7.25 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 5A | GPCR | Ki | 8.05 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 1E | GPCR | Ki | 7.03 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | Ki | 8.30 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | Ki | 8.46 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 7 | GPCR | Ki | 8.70 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2C | GPCR | Ki | 8.42 | CHEMBL | |||||
| D(1A) dopamine receptor | GPCR | Ki | 6.74 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 6 | GPCR | AGONIST | Ki | 8.70 | IUPHAR | ||||
| Serotonin 2 (5-HT2) receptor | GPCR | Ki | 8.60 | CHEMBL |
| ID | Source |
|---|---|
| C0024334 | UMLSCUI |
| CHEBI:6605 | CHEBI |
| 7LD | PDB_CHEM_ID |
| CHEMBL263881 | ChEMBL_ID |
| DB04829 | DRUGBANK_ID |
| 5761 | PUBCHEM_CID |
| 17 | IUPHAR_LIGAND_ID |
| 729 | INN_ID |
| 8NA5SWF92O | UNII |
| 001637 | NDDF |
| 15698006 | SNOMEDCT_US |
| D008238 | MESH_DESCRIPTOR_UI |
| 8NA5SWF92O | INXIGHT DRUGS |
None