Compound Detail
CHEMBL2311178
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C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2311178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKVSUQWCZQBWCP-QAGGRKNESA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
3.64
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.6
IC50 1 meas. best 6.35
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.175 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 2.5 | nM | 8.6 | Competitive inhibition of human aromatase extracted from placental microsomes af... | 26469743 |
| Aromatase | Ki | = | 180.0 | nM | 6.75 | Binding affinity was measured on Cytochrome P450 19A1 | 2231592 |
| Aromatase | IC50 | = | 449.78 | nM | 6.35 | Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... | 33017749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4009601 | 10.1021/jm00383a017 | Aromatase | 4 |
| 2231592 | 10.1021/jm00173a001 | Aromatase | 1 |
| 2231592 | 10.1021/jm00173a001 | ADMET | 1 |
| 26469743 | 10.1016/j.ejmech.2015.09.038 | Aromatase | 1 |
| 33017749 | 10.1016/j.ejmech.2020.112845 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine