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| Stem definition | Drug id | CAS RN |
|---|---|---|
| ergot alkaloid derivatives | 1042 | 60-79-7 |
| Dose | Unit | Route |
|---|---|---|
| 0.20 | mg | O |
| 0.20 | mg | P |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 10 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 0.02 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 50 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,GRK2,ITK,JAK3,KDR,MAP2K6,MAPK10,MAPK7,MET,NTRK2,PDK1,PDK2,PDK4,PIK3CA,PIK3CB,PIM2,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,ZAP70 | 38 | |||
| kinase-selectivity-class | AXL,BRAF,CDK9,EIF2AK3,MAP2K6,MAP3K21,PDK1 | 7 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
None
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| Source | Code | Description |
|---|---|---|
| ATC | G02AB03 | GENITO URINARY SYSTEM AND SEX HORMONES OTHER GYNECOLOGICALS UTEROTONICS Ergot alkaloids |
| MeSH PA | D010120 | Oxytocics |
| MeSH PA | D012102 | Reproductive Control Agents |
| CHEBI has role | CHEBI:27026 | toxin |
| CHEBI has role | CHEBI:33295 | diagnostic agent |
| CHEBI has role | CHEBI:36063 | oxytocic |
| CHEBI has role | CHEBI:76946 | fungal metabolite |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Postpartum hemorrhage | indication | 47821001 | |
| Postabortal Hemorrhage | indication | ||
| Incomplete miscarriage | off-label use | 156072005 | |
| Hypertensive disorder | contraindication | 38341003 | DOID:10763 |
| Pregnancy-induced hypertension | contraindication | 48194001 | |
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Seizure disorder | contraindication | 128613002 | |
| Cerebrovascular accident | contraindication | 230690007 | |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Sepsis syndrome | contraindication | 238150007 | |
| Pregnancy, function | contraindication | 289908002 | |
| Arteriosclerosis obliterans | contraindication | 361133006 | DOID:5160 |
None
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.56 | acidic |
| pKa2 | 13.5 | acidic |
| pKa3 | 7.01 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | GPCR | Ki | 5.53 | DRUG MATRIX | |||||
| D(2) dopamine receptor | GPCR | EC50 | 8 | WOMBAT-PK | |||||
| Alpha-2A adrenergic receptor | GPCR | Ki | 6.20 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | Ki | 8.33 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | EC50 | 8.50 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 2B | GPCR | Ki | 8.58 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 2C | GPCR | Ki | 7.96 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 6 | GPCR | Ki | 8.82 | DRUG MATRIX | |||||
| Alpha-2B adrenergic receptor | GPCR | Ki | 6.88 | DRUG MATRIX | |||||
| D(3) dopamine receptor | GPCR | Ki | 6.71 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1D | GPCR | EC50 | 9 | WOMBAT-PK | |||||
| Alpha-1B adrenergic receptor | GPCR | Kd | 6.37 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 1E | GPCR | EC50 | 7.70 | WOMBAT-PK | |||||
| 5-hydroxytryptamine receptor 1B | GPCR | Ki | 8.89 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | IC50 | 8.09 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | AGONIST | Ki | 8.50 | IUPHAR |
| ID | Source |
|---|---|
| 4017426 | VUID |
| N0000179118 | NUI |
| D01163 | KEGG_DRUG |
| 129-51-1 | SECONDARY_CAS_RN |
| 4017426 | VANDF |
| 4022085 | VANDF |
| C0014704 | UMLSCUI |
| CHEBI:4822 | CHEBI |
| CHEMBL119443 | ChEMBL_ID |
| CHEMBL1213135 | ChEMBL_ID |
| DB01253 | DRUGBANK_ID |
| 443884 | PUBCHEM_CID |
| 148 | IUPHAR_LIGAND_ID |
| 24313 | RXNORM |
| 3591 | MMSL |
| 4673 | MMSL |
| d00586 | MMSL |
| 001305 | NDDF |
| 004940 | NDDF |
| 126071000 | SNOMEDCT_US |
| 126072007 | SNOMEDCT_US |
| 54541002 | SNOMEDCT_US |
| D004874 | MESH_DESCRIPTOR_UI |
| 390 | INN_ID |
| YMH3D0ZJWV | UNII |
None