Compound Detail
CHEMBL2179112
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CCCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
Basic Information
| ChEMBL ID | CHEMBL2179112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIGLDPOAWBGCRQ-MLJDGYFNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
394.6
MW (Da)
5.05
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.27
IC50 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.27 | 8.27 | 5.4 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.74 | 6.74 | 181.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 5.4 | nM | 8.27 | Cytotoxicity against human MCF7a cells expressing Tet-off-3betaHSD1-Arom assesse... | 22951074 |
| Aromatase | IC50 | = | 181.1 | nM | 6.74 | Inhibition of human placental aromatase using [3H]-1beta-androstenedione as subs... | 22951074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22951074 | 10.1021/jm300930n | NON-PROTEIN TARGET | 2 |
| 22951074 | 10.1021/jm300930n | Aromatase | 2 |
Data from ChEMBL 36 via Core Engine