Compound Detail
CHEMBL4870803
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CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC[C@H](NC(=O)c2ccc(N3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4870803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUCHABJUYSYJAT-RVWRWSNSSA-N |
3
Targets
5
Activities
1
Assay Types
25
PK Parameters
13
Publications
0
Known Names
Molecular Properties
763.3
MW (Da)
3.80
ALogP
10
HBA
2
HBD
149.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| VCaP CHEMBL4296508 | IC50 | 8.82 | 8.82 | 1.5 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.79 | 7.79 | 16.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6481.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 8254.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1302.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 535.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1493.52 | nM | Mus musculus |
| Cmax | 74.68 | nM | Rattus norvegicus |
| F | 51.0 | % | Mus musculus |
| F | 51.0 | % | Mus musculus |
| F | 13.0 | % | Rattus norvegicus |
| T1/2 | 5.5 | hr | Mus musculus |
| T1/2 | 4.6 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Macaca mulatta |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Macaca mulatta |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| T1/2 | 6.9 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| VCaP | IC50 | = | 1.5 | nM | 8.82 | Growth inhibition of human VCaP cells assessed as cell viability by WST-8 assay | 34473519 |
| VCaP | IC50 | = | 1.5 | nM | 8.82 | Antiproliferative activity against human VCaP cells | 35786895 |
| Androgen receptor | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated ... | 37683104 |
| LNCaP | IC50 | = | 16.2 | nM | 7.79 | Growth inhibition of human LNCaP cells carrying AR T878A mutant assessed as cell... | 34473519 |
| LNCaP | IC50 | = | 16.2 | nM | 7.79 | Antiproliferative activity against human LNCaP cells | 35786895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34473519 | 10.1021/acs.jmedchem.1c00900 | ADMET | 51 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | Protein cereblon/Androgen receptor | 27 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | VCaP | 9 |
| 37683104 | 10.1021/acs.jmedchem.3c01264 | ADMET | 8 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | LNCaP | 2 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Protein cereblon/CUL4A/AR | 2 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | CWR22R | 1 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | Unchecked | 1 |
| 34473519 | 10.1021/acs.jmedchem.1c00900 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | LNCaP | 1 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | VCaP | 1 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | ADMET | 1 |
| 37683104 | 10.1021/acs.jmedchem.3c01264 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine