Compound Detail
CHEMBL4539953
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C[C@](O)(CN1CCc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4539953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQBQKENPYVJDHY-VWLOTQADSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.9
MW (Da)
4.77
ALogP
4
HBA
2
HBD
76.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.61
Ki 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 6.61 | 6.61 | 244.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32440.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.3562 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 71.0 | nM | 7.15 | Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen r... | 30525603 |
| Androgen receptor | IC50 | = | 244.0 | nM | 6.61 | 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 | 4 |
| 30525603 | 10.1021/acs.jmedchem.8b00973 | Unchecked | 2 |
| 30525603 | 10.1021/acs.jmedchem.8b00973 | ADMET | 2 |
| 30525603 | 10.1021/acs.jmedchem.8b00973 | MR49F | 1 |
| 30525603 | 10.1021/acs.jmedchem.8b00973 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine