Compound Detail
CHEMBL2179110
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CCC#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 | CHEMBL2179110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZGAHAQWKVTWEF-RAPVPNNWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.27
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.93
EC50 1 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 10.52 | 10.52 | 0.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 7.93 | 7.9267 | 11.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.03 | nM | 10.52 | Cytotoxicity against human MCF7a cells expressing Tet-off-3betaHSD1-Arom assesse... | 22951074 |
| Aromatase | IC50 | = | 11.8 | nM | 7.93 | Inhibition of human placental aromatase using [3H]-1beta-androstenedione as subs... | 22951074 |
| Aromatase | IC50 | = | 11.8 | nM | 7.93 | Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as s... | 35834906 |
| Aromatase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of aromatase (unknown origin) | 26301554 |
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 |
| 26301554 | 10.1016/j.ejmech.2015.08.010 | Aromatase | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine