Compound Detail
CHEMBL3407537
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C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1=CC(=O)[C@@H]1O[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3407537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACZFVFMOZUAEEW-XXWSGHEVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
3.24
ALogP
3
HBA
0
HBD
46.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.09 | 6.01 | 810.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 810.0 | nM | 6.09 | Inhibition of human placental microsome aromatase using [1beta-3H] androstenedio... | 25277066 |
| Aromatase | IC50 | = | 1180.0 | nM | 5.93 | Inhibition of human placental microsome aromatase expressed in human MCF7 cells ... | 25277066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25277066 | 10.1016/j.ejmech.2014.09.074 | MCF7 | 5 |
| 25277066 | 10.1016/j.ejmech.2014.09.074 | Aromatase | 4 |
Data from ChEMBL 36 via Core Engine