Compound Detail
CHEMBL1743263
DIHYDROERGOCRYPTINE Enter ChEMBL ID:
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CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
Basic Information
| ChEMBL ID | CHEMBL1743263 |
| Name | DIHYDROERGOCRYPTINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBUNVLRHZGSROC-VTIMJTGVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names
Molecular Properties
577.7
MW (Da)
2.52
ALogP
6
HBA
3
HBD
118.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
Ki 4 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | Ki | 4.7 | 4.7 | 19820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | Ki | = | 19820.0 | nM | 4.7 | TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in MDR1-expre... | 11961113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12235267 | 10.1124/jpet.102.037549 | ATP-dependent translocase ABCB1 | 4 |
| 11961113 | 10.1124/mol.61.5.964 | ATP-dependent translocase ABCB1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Prostaglandin G/H synthase 1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Thromboxane A2 receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Estrogen receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Acetylcholinesterase | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent noradrenaline transporter | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent serotonin transporter | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-2A adrenergic receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Mu-type opioid receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Amine oxidase [flavin-containing] A | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 1A | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Vascular endothelial growth factor receptor 2 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | D(3) dopamine receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M2 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Prothrombin | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent dopamine transporter | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine