Compound Detail
CHEMBL4861278
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C[C@](O)(Cn1cc(-c2ccc(F)cc2)nn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4861278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHLFALGEKMYIFT-SFHVURJKSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
2.76
ALogP
7
HBA
2
HBD
116.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.83
IC50 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 6.66 | 6.66 | 217.0 | 3 |
| Androgen receptor CHEMBL1871 | Ki | 5.83 | 5.83 | 1486.0 | 3 |
| Androgen receptor CHEMBL3072 | Ki | 5.83 | 5.83 | 1486.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 217.0 | nM | 6.66 | Antagonist activity at human androgen receptor expressed in HEK-293 cells harbor... | 34269581 |
| Androgen receptor | IC50 | = | 217.0 | nM | 6.66 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | IC50 | = | 217.0 | nM | 6.66 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | Ki | = | 1486.0 | nM | 5.83 | Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competit... | 34269581 |
| Androgen receptor | Ki | = | 1486.0 | nM | 5.83 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | Ki | = | 1486.0 | nM | 5.83 | Affinity Assay: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagg... | - |
| Androgen receptor | Ki | = | 1486.0 | nM | 5.83 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34269581 | 10.1021/acs.jmedchem.1c00439 | Androgen receptor | 4 |
Data from ChEMBL 36 via Core Engine