Compound Detail
CHEMBL387729
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C=C1[C@H]2CC[C@@]34C(=O)C5[C@H](C[C@H]3[C@]2(C)CC[C@@H]1Cl)[C@]5(C)C4=O
Basic Information
| ChEMBL ID | CHEMBL387729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDORPLKGZBEQDH-HOLVSLRHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
318.8
MW (Da)
3.77
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | IC50 | 5.01 | 5.01 | 9750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | IC50 | = | 9750.0 | nM | 5.01 | 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