Compound Detail
CHEMBL5186213
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C[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5186213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPNKJFYQVAIRFI-BBAXIROVSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
438.2
MW (Da)
1.58
ALogP
5
HBA
1
HBD
90.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.72
Ki 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cel... | 35786895 |
| Androgen receptor | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at Androgen receptor in human MDA-MB-453 cells measured by S... | 35786895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine