Compound Detail
CHEMBL388792
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CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C(=O)C4[C@H](C[C@H]12)[C@]4(C)C3=O
Basic Information
| ChEMBL ID | CHEMBL388792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOJGYDUWGJCKCC-ZHYSCXBRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
4.02
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | IC50 | = | 5800.0 | nM | 5.24 | 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