Compound Detail
CHEMBL4753877
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C[C@](O)(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4753877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDIGXZUZJMDBIM-AWEZNQCLSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
383.3
MW (Da)
2.07
ALogP
7
HBA
2
HBD
134.1
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 5.65
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.44 | 7.44 | 36.0 | 3 |
| Androgen receptor CHEMBL1871 | Ki | 5.65 | 5.65 | 2225.0 | 3 |
| Androgen receptor CHEMBL3072 | Ki | 5.65 | 5.65 | 2225.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 36.0 | nM | 7.44 | Antagonist activity at recombinant human AR expressed in HEK293 cells assessed a... | 33095584 |
| Androgen receptor | IC50 | = | 36.2 | nM | 7.44 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | IC50 | = | 36.2 | nM | 7.44 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | Ki | = | 2225.0 | nM | 5.65 | Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scin... | 33095584 |
| Androgen receptor | Ki | = | 2225.0 | nM | 5.65 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Androgen receptor | Ki | = | 2225.0 | nM | 5.65 | Affinity Assay: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagg... | - |
| Androgen receptor | Ki | = | 2225.0 | nM | 5.65 | 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 | 3 |
Data from ChEMBL 36 via Core Engine