Compound Detail
CHEMBL226314
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CO[C@]1(C)[C@@H](Br)CC[C@@]2(C)[C@@H]3C[C@H]4C5C(=O)[C@@]3(CC[C@@H]21)C(=O)[C@]54C
Basic Information
| ChEMBL ID | CHEMBL226314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWWGHGDHEMDDPB-RNYPRRMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
395.3
MW (Da)
3.78
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | IC50 | = | 12300.0 | nM | 4.91 | Vasorelaxant activity against KCl-induced contraction in Wistar rat aorta | 17547457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17547457 | 10.1021/np0603976 | Aorta | 2 |
| 17547457 | 10.1021/np0603976 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine