Compound Detail
CHEMBL182993
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O=C1[C@@H]2C3C=CC([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL182993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSWXRSMMCUDHBP-KUAIZNHUSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
333.3
MW (Da)
3.26
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 8.05 | 6.775 | 9.0 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 7.52 | 6.7067 | 30.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 9.0 | nM | 8.05 | Binding affinity for mutant T877A Androgen receptor in human LNCaP cells | 15603938 |
| Androgen receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of mutant T877A Androgen receptor in human LNCaP cells | 15603938 |
| Androgen receptor | IC50 | = | 148.0 | nM | 6.83 | Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b prolife... | 15603938 |
| Androgen receptor | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of androgen receptor in human MDA-453 cells | 15603938 |
| Androgen receptor | Ki | = | 3200.0 | nM | 5.5 | Binding affinity for androgen receptor in human MDA-453 cells | 15603938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15603938 | 10.1016/j.bmcl.2004.10.085 | Androgen receptor | 5 |
Data from ChEMBL 36 via Core Engine