Compound Detail
CHEMBL100615
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C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(NC(=O)CBr)cc1)C1C2CC[C@]2(C)C(=O)CCC12
Basic Information
| ChEMBL ID | CHEMBL100615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCFDGVXDFUKBGU-BWGWWWHMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
6.19
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.47
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | Ki | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | Ki | = | 33000.0 | nM | 4.48 | Binding affinity was measured on Cytochrome P450 19A1 | 2231592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231592 | 10.1021/jm00173a001 | Aromatase | 2 |
Data from ChEMBL 36 via Core Engine