Compound Detail
CHEMBL5186356
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CCCCc1ccc(OC(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N32)cc1
Basic Information
| ChEMBL ID | CHEMBL5186356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBCJWHRIRXQFTH-RIEVBORMSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.88
ALogP
6
HBA
0
HBD
113.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Ki 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.22 | 6.27 | 60.0 | 2 |
| Androgen receptor CHEMBL1871 | Ki | 7.14 | 7.14 | 73.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 60.0 | nM | 7.22 | Antagonist activity at Androgen receptor in human MDA-MB-453 cells measured by S... | 35786895 |
| Androgen receptor | Ki | = | 73.0 | nM | 7.14 | Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cel... | 35786895 |
| Androgen receptor | IC50 | = | 4750.0 | nM | 5.32 | Antagonist activity at Androgen receptor in human LNCaP cells measured by SEAP r... | 35786895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 3 |
Data from ChEMBL 36 via Core Engine