Compound Detail
CHEMBL362566
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N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL362566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKXSVQMWAXGFRT-JCGIZDLHSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
3.51
ALogP
5
HBA
0
HBD
94.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Ki 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 8.0 | 7.875 | 10.0 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 6.7 | 5.995 | 200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]DHT from androgen receptor of human MDA-453 cells | 15546739 |
| Androgen receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cel... | 35786895 |
| Androgen receptor | IC50 | = | 200.0 | nM | 6.7 | In vitro antagonistic activity against androgen receptor of MDA-453 cells | 15546739 |
| Androgen receptor | IC50 | = | 350.0 | nM | 6.46 | Antagonist activity at Androgen receptor in human MDA-MB-453 cells measured by S... | 35786895 |
| Androgen receptor | IC50 | = | 3920.0 | nM | 5.41 | In vitro antagonistic activity against mutant androgen receptor of LNCap cells | 15546739 |
| Androgen receptor | IC50 | = | 3920.0 | nM | 5.41 | Antagonist activity at Androgen receptor in human LNCaP cells measured by SEAP r... | 35786895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546739 | 10.1016/j.bmcl.2004.09.049 | Androgen receptor | 3 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 3 |
Data from ChEMBL 36 via Core Engine