Compound Detail
CHEMBL3932464
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CCS(=O)(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3932464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYNANJUKEMCYEQ-HIGHGGLBSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
1.94
ALogP
6
HBA
1
HBD
116.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Ki 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 7.8 | 7.31 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cel... | 35786895 |
| Androgen receptor | IC50 | = | 16.0 | nM | 7.8 | Antagonist activity at Androgen receptor in human MDA-MB-453 cells measured by S... | 35786895 |
| Androgen receptor | IC50 | = | 153.0 | nM | 6.82 | 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 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Rattus norvegicus | 2 |
| 27836399 | 10.1016/j.bmcl.2016.10.059 | ADMET | 1 |
| 27836399 | 10.1016/j.bmcl.2016.10.059 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine