Compound Detail
CHEMBL4776221
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CC(C)(C)OC(=O)Nc1cnn(C[C@](C)(O)C(=O)Nc2cnc(C#N)c(C(F)(F)F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4776221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXXVPIPXOUJQCN-SFHVURJKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
2.91
ALogP
8
HBA
3
HBD
142.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 5.21 | 5.21 | 6108.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 6108.0 | nM | 5.21 | Antagonist activity at recombinant human AR expressed in HEK293 cells assessed a... | 33095584 |
| Androgen receptor | IC50 | = | 6108.0 | nM | 5.21 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | IC50 | = | 6108.0 | nM | 5.21 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33095584 | 10.1021/acs.jmedchem.0c00943 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine