Compound Detail
CHEMBL186639
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COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL186639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGPUQTWSPUOZQF-WPEKECFFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
5.35
ALogP
6
HBA
1
HBD
104.5
PSA (Ų)
0.49
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 80.0 | nM | 7.1 | Inhibitory concentration against proliferation of MCF-7 (ER Positive) breast can... | 15369396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15369396 | 10.1021/jm049727e | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine