Compound Detail
CHEMBL4854467
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CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC[C@H](NC(=O)c2ccc(N3CCN(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4854467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHJVBMNCPUFBSX-KIIACXQNSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
791.4
MW (Da)
4.58
ALogP
10
HBA
2
HBD
149.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3366.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3001.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 323.5 | nM | Mus musculus |
| F | 29.0 | % | Mus musculus |
| T1/2 | 7.6 | hr | Mus musculus |
| T1/2 | 7.0 | hr | Mus musculus |
| Tmax | 4.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| VCaP | IC50 | = | 0.8 | nM | 9.1 | Growth inhibition of human VCaP cells assessed as cell viability by WST-8 assay | 34473519 |
| LNCaP | IC50 | = | 22.3 | nM | 7.65 | Growth inhibition of human LNCaP cells carrying AR T878A mutant assessed as cell... | 34473519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34473519 | 10.1021/acs.jmedchem.1c00900 | ADMET | 14 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | Protein cereblon/Androgen receptor | 8 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | VCaP | 5 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine