Compound Detail
CHEMBL3623118
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C[C@]12O[C@@](C)(C[C@H]1N)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3623118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFUCBEFCRWHXPY-YEJOONJESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
379.3
MW (Da)
1.96
ALogP
5
HBA
1
HBD
96.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Ki 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 31.0 | nM | 7.51 | Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after ... | 26288692 |
| Androgen receptor | IC50 | = | 60.0 | nM | 7.22 | Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as i... | 26288692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26288692 | 10.1021/acsmedchemlett.5b00173 | Androgen receptor | 2 |
| 26288692 | 10.1021/acsmedchemlett.5b00173 | Rattus norvegicus | 2 |
| 26288692 | 10.1021/acsmedchemlett.5b00173 | Plasma | 2 |
Data from ChEMBL 36 via Core Engine