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| Stem definition | Drug id | CAS RN |
|---|---|---|
| ergot alkaloid derivatives | 887 | 17479-19-5 |
None
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 3.075 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 19.011 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 6.683 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 6.902 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 8.130 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 21.280 | % | High | 1 |
| herg | hERG pIC50 | 4.858 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 5.689 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 61.802 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 10.380 | % | High | 1 |
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 26.303 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 40.644 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 6.100 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 60.674 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 14.370 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 35.075 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 40.890 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 6.900 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 259.418 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 1, 1975 | YEAR INTRODUCED |
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None
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| Source | Code | Description |
|---|---|---|
| ATC | C04AE04 | CARDIOVASCULAR SYSTEM PERIPHERAL VASODILATORS PERIPHERAL VASODILATORS Ergot alkaloids |
| ATC | C04AE54 | CARDIOVASCULAR SYSTEM PERIPHERAL VASODILATORS PERIPHERAL VASODILATORS Ergot alkaloids |
| MeSH PA | D002317 | Cardiovascular Agents |
| MeSH PA | D014665 | Vasodilator Agents |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018663 | Adrenergic Agents |
| MeSH PA | D018674 | Adrenergic Antagonists |
| CHEBI has role | CHEBI:35620 | vasodilator agent |
| CHEBI has role | CHEBI:37890 | α-adrenergic antagonist |
| CHEBI has role | CHEBI:176497 | geroprotector |
| CHEBI has role | CHEBI:35554 | cardiovascular drug |
| CHEBI has role | CHEBI:37887 | adrenergic antagonist |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 11.86 | acidic |
| pKa2 | 12.83 | acidic |
| pKa3 | 13.51 | acidic |
| pKa4 | 7.56 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | GPCR | Ki | 8.62 | CHEMBL | |||||
| Mu-type opioid receptor | GPCR | Ki | 6.46 | DRUG MATRIX | |||||
| D(1A) dopamine receptor | GPCR | Ki | 6.23 | DRUG MATRIX | |||||
| D(2) dopamine receptor | GPCR | Ki | 9.31 | DRUG MATRIX | |||||
| Alpha-2A adrenergic receptor | GPCR | Ki | 9.13 | DRUG MATRIX | |||||
| Cytochrome P450 3A4 | Enzyme | IC50 | 5.52 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | Ki | 9.39 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 2A | GPCR | Ki | 8.37 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 2B | GPCR | Ki | 8.38 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 2C | GPCR | Ki | 6.90 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 6 | GPCR | Ki | 7.72 | CHEMBL | |||||
| Alpha-1A adrenergic receptor | GPCR | WOMBAT-PK | |||||||
| Alpha-2B adrenergic receptor | GPCR | Ki | 8.44 | DRUG MATRIX | |||||
| D(3) dopamine receptor | GPCR | Ki | 9.11 | DRUG MATRIX | |||||
| Beta-3 adrenergic receptor | GPCR | Ki | 5.61 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1D | GPCR | WOMBAT-PK | |||||||
| Alpha-2C adrenergic receptor | GPCR | Ki | 8.90 | DRUG MATRIX | |||||
| Alpha-1D adrenergic receptor | GPCR | Ki | 9.18 | DRUG MATRIX | |||||
| Alpha-1B adrenergic receptor | GPCR | WOMBAT-PK | |||||||
| Cytochrome P450 2C9 | Enzyme | IC50 | 5.52 | DRUG MATRIX | |||||
| Cytochrome P450 2C19 | Enzyme | IC50 | 5.52 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 4 | GPCR | Ki | 6.09 | DRUG MATRIX | |||||
| Alpha-1B adrenergic receptor | GPCR | Ki | 8.90 | DRUG MATRIX | |||||
| 5-hydroxytryptamine receptor 1B | GPCR | Ki | 7.96 | DRUG MATRIX | |||||
| Alpha-1A adrenergic receptor | GPCR | IC50 | 8.79 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 1A | GPCR | IC50 | 9.14 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 6 | GPCR | ANTAGONIST | Ki | 7.20 | IUPHAR |
| ID | Source |
|---|---|
| 4017834 | VUID |
| N0000146192 | NUI |
| D07833 | KEGG_DRUG |
| 24730-10-7 | SECONDARY_CAS_RN |
| 3416 | RXNORM |
| 4017834 | VANDF |
| 4020123 | VANDF |
| C0012289 | UMLSCUI |
| CHEMBL601773 | ChEMBL_ID |
| CHEMBL1255837 | ChEMBL_ID |
| D025442 | MESH_DESCRIPTOR_UI |
| DB13345 | DRUGBANK_ID |
| 278 | IUPHAR_LIGAND_ID |
| 05D48LUM4Z | UNII |
| 107715 | PUBCHEM_CID |
| 004349 | NDDF |
| 004350 | NDDF |
| 426474000 | SNOMEDCT_US |
| 64447003 | SNOMEDCT_US |
| CHEBI:59912 | CHEBI |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| Ergoloid Mesylates | HUMAN PRESCRIPTION DRUG LABEL | 4 | 68151-2780 | TABLET | 0.33 mg | ORAL | ANDA | 10 sections |