Compound Detail
CHEMBL3407539
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C[C@]12C=CC(=O)C=C1C(CO)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3407539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNBSDZVEXCMDRX-DAELLWKTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
3.00
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.17 | 6.09 | 670.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 670.0 | nM | 6.17 | Inhibition of human placental microsome aromatase using [1beta-3H] androstenedio... | 25277066 |
| Aromatase | IC50 | = | 980.0 | nM | 6.01 | 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 | 6 |
| 20876785 | 10.1124/dmd.110.032276 | Liver microsome | 5 |
| 25277066 | 10.1016/j.ejmech.2014.09.074 | Aromatase | 4 |
| 20876785 | 10.1124/dmd.110.032276 | Cytochrome P450 3A4 | 4 |
| 20876785 | 10.1124/dmd.110.032276 | Cytochrome P450 3A5 | 4 |
| 20876785 | 10.1124/dmd.110.032276 | Cytochrome P450 2B6 | 4 |
| 20876785 | 10.1124/dmd.110.032276 | Cytochrome P450 1A1 | 4 |
| 20876785 | 10.1124/dmd.110.032276 | Cytochrome P450 2C9 | 2 |
| 20876785 | 10.1124/dmd.110.032276 | Cytochrome P450 2C19 | 2 |
| 20876785 | 10.1124/dmd.110.032276 | Cytochrome P450 2C8 | 2 |
Data from ChEMBL 36 via Core Engine