Compound Detail
CHEMBL4554646
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C[C@](O)(Cn1ccc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4554646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UREUFLLGLJADCO-IBGZPJMESA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
3.83
ALogP
6
HBA
2
HBD
121.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.24
Ki 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51430.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.2247 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 47.0 | nM | 7.33 | Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen r... | 30525603 |
| Androgen receptor | IC50 | = | 58.0 | nM | 7.24 | Antagonist activity at human androgen receptor expressed in HEK293 cells assesse... | 30525603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30525603 | 10.1021/acs.jmedchem.8b00973 | Androgen receptor | 3 |
| 30525603 | 10.1021/acs.jmedchem.8b00973 | ADMET | 2 |
| 30525603 | 10.1021/acs.jmedchem.8b00973 | Unchecked | 1 |
| 30525603 | 10.1021/acs.jmedchem.8b00973 | MR49F | 1 |
Data from ChEMBL 36 via Core Engine