Compound Detail
CHEMBL1210840
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CN1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL1210840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQNKEHHQRCDONG-KZBLUPIWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
421.3
MW (Da)
1.23
ALogP
6
HBA
0
HBD
107.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.67
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 5.67 | 5.67 | 2144.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 20.0 | nM | 7.7 | Displacement of [3H]DHT from AR in human MDA-MB-453 cells | 20584610 |
| Androgen receptor | IC50 | = | 2144.0 | nM | 5.67 | Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by... | 20584610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20584610 | 10.1016/j.bmcl.2010.06.034 | Androgen receptor | 3 |
Data from ChEMBL 36 via Core Engine