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| Stem definition | Drug id | CAS RN |
|---|---|---|
| ergot alkaloid derivatives | 1588 | 18016-80-3 |
| Dose | Unit | Route |
|---|---|---|
| 0.60 | mg | O |
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 0.25 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 14 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 1.73 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 13.30 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 1.80 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2B,AKT2,AKT3,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK2,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,CAMK2D,CDK4,CDK9,EIF2AK3,EPHB4,GRK2,MAP2K6,MAP3K21,MAPK7,SIK2,STK33,TEK | 15 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
None
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | G02CB02 | GENITO URINARY SYSTEM AND SEX HORMONES OTHER GYNECOLOGICALS OTHER GYNECOLOGICALS Prolactine inhibitors |
| ATC | N02CA07 | NERVOUS SYSTEM ANALGESICS ANTIMIGRAINE PREPARATIONS Ergot alkaloids |
| MeSH PA | D000978 | Antiparkinson Agents |
| MeSH PA | D015259 | Dopamine Agents |
| MeSH PA | D017366 | Serotonin Receptor Agonists |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018490 | Serotonin Agents |
| MeSH PA | D018491 | Dopamine Agonists |
| MeSH PA | D018726 | Anti-Dyskinesia Agents |
| CHEBI has role | CHEBI:35941 | serotonergic agonist |
| CHEBI has role | CHEBI:48407 | antiparkinson drug |
| CHEBI has role | CHEBI:51065 | dopamine agonist |
| CHEBI has role | CHEBI:66956 | antidyskinesia agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Amenorrhea | indication | 14302001 | DOID:13938 |
| Migraine | indication | 37796009 | DOID:6364 |
| Acromegaly | indication | 74107003 | DOID:2449 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.8 | acidic |
| pKa2 | 13.36 | acidic |
| pKa3 | 6.95 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | GPCR | ANTAGONIST | Ki | 8.49 | DRUG MATRIX | DRUG LABEL | |||
| Beta-2 adrenergic receptor | GPCR | Ki | 7.54 | DRUG MATRIX | |||||
| D(1A) dopamine receptor | GPCR | Ki | 7.11 | CHEMBL | |||||
| D(2) dopamine receptor | GPCR | Ki | 9.30 | CHEMBL | |||||
| Alpha-2A adrenergic receptor | GPCR | Ki | 9.94 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | Ki | 9.40 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | Ki | 9.06 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 2C | GPCR | AGONIST | Ki | 8.30 | IUPHAR | ||||
| 5-hydroxytryptamine receptor 6 | GPCR | Ki | 8.26 | DRUG MATRIX | |||||
| Alpha-1A adrenergic receptor | GPCR | ANTAGONIST | Ki | 8.30 | IUPHAR | ||||
| Alpha-2B adrenergic receptor | GPCR | Ki | 9.63 | DRUG MATRIX | |||||
| D(3) dopamine receptor | GPCR | Ki | 8.77 | CHEMBL | |||||
| D(1B) dopamine receptor | GPCR | AGONIST | Ki | 8.50 | IUPHAR | ||||
| Histamine H1 receptor | GPCR | Ki | 7.72 | DRUG MATRIX | |||||
| Histamine H2 receptor | GPCR | Ki | 5.99 | DRUG MATRIX | |||||
| Beta-1 adrenergic receptor | GPCR | Ki | 6.49 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1D | GPCR | AGONIST | Ki | 9 | IUPHAR | ||||
| Alpha-2C adrenergic receptor | GPCR | Ki | 9.20 | DRUG MATRIX | |||||
| Cytochrome P450 2D6 | Enzyme | IC50 | 7.80 | DRUG MATRIX | |||||
| D(4) dopamine receptor | GPCR | AGONIST | Ki | 8.30 | IUPHAR | ||||
| Alpha-1D adrenergic receptor | GPCR | Ki | 8.04 | DRUG MATRIX | |||||
| Alpha-1B adrenergic receptor | GPCR | Ki | 7.78 | PDSP | |||||
| 5-hydroxytryptamine receptor 1B | GPCR | AGONIST | Ki | 7.70 | IUPHAR | ||||
| Alpha-1B adrenergic receptor | GPCR | Ki | 7.17 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1B | GPCR | Ki | 8.34 | DRUG MATRIX | |||||
| Alpha-1A adrenergic receptor | GPCR | IC50 | 7.64 | CHEMBL | |||||
| D(2) dopamine receptor | GPCR | Kd | 9.52 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | IC50 | 9.33 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 7 | GPCR | AGONIST | Ki | 9.30 | IUPHAR | ||||
| 5-hydroxytryptamine receptor 6 | GPCR | AGONIST | Ki | 8.30 | IUPHAR |
| ID | Source |
|---|---|
| D01462 | KEGG_DRUG |
| 19875-60-6 | SECONDARY_CAS_RN |
| C0023863 | UMLSCUI |
| CHEBI:51164 | CHEBI |
| H8G | PDB_CHEM_ID |
| CHEMBL157138 | ChEMBL_ID |
| DB00589 | DRUGBANK_ID |
| D008090 | MESH_DESCRIPTOR_UI |
| 28864 | PUBCHEM_CID |
| 43 | IUPHAR_LIGAND_ID |
| 3065 | INN_ID |
| E0QN3D755O | UNII |
| 6446 | RXNORM |
| 003989 | NDDF |
| 003990 | NDDF |
| 323159002 | SNOMEDCT_US |
| 349894007 | SNOMEDCT_US |
| 395770007 | SNOMEDCT_US |
| E0QN3D755O | INXIGHT DRUGS |
None