Compound Detail
CHEMBL2179114
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C[C@]12C=CC(=O)C=C1[C@H](OCC#CCO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2179114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPIOCFSUWNGHMH-KVAKACLVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
368.5
MW (Da)
2.85
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.52
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Aromatase CHEMBL1978 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.3 | nM | 9.52 | Cytotoxicity against human MCF7a cells expressing Tet-off-3betaHSD1-Arom assesse... | 22951074 |
| Aromatase | IC50 | = | 20.0 | nM | 7.7 | 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 |
| 22951074 | 10.1021/jm300930n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine