Compound Detail
CHEMBL5189989
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CC(C)N1C[C@@]2(C)O[C@](C)(C1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL5189989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDZSAEWHMMVCMW-WOUAJJJCSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
2.95
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 7.5 | 7.2 | 32.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cel... | 35786895 |
| Androgen receptor | IC50 | = | 32.0 | nM | 7.5 | Antagonist activity at Androgen receptor in human MDA-MB-453 cells measured by S... | 35786895 |
| Androgen receptor | IC50 | = | 125.0 | nM | 6.9 | 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