Compound Detail
CHEMBL5404267
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C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5404267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBMJNGGUHCHFHY-YTCZSSRZSA-N |
3
Targets
4
Activities
2
Assay Types
30
PK Parameters
13
Publications
0
Known Names
Molecular Properties
789.3
MW (Da)
4.14
ALogP
10
HBA
1
HBD
140.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.22
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 9.22 | 9.22 | 0.6 | 2 |
| VCaP CHEMBL4296508 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8846000000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1563000000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3235000000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 11684000000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 12781000000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4464000000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 3700.0 | mL.min-1.g-1 | Mus musculus |
| CL | 10200.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 4600.0 | mL.min-1.g-1 | Canis lupus familiaris |
| Cmax | 1869916639.22 | nM | Mus musculus |
| Cmax | 1866115995.64 | nM | Rattus norvegicus |
| Cmax | 372463070.41 | nM | Canis lupus familiaris |
| F | 53.0 | % | Mus musculus |
| F | 82.0 | % | Rattus norvegicus |
| F | 46.0 | % | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Macaca mulatta |
| T1/2 | 1.0 | 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 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 0.6 | nM | 9.22 | Induction of androgen receptor degradation in human VCaP cells incubated for 24 ... | 37382562 |
| Androgen receptor | EC50 | = | 0.6 | nM | 9.22 | Induction of androgen receptor degradation in human LNCaP cells incubated for 24... | 37382562 |
| VCaP | IC50 | = | 10.0 | nM | 8.0 | Growth inhibition in human VCaP cells incubated for 4 days by WST-8 assay | 37382562 |
| LNCaP | IC50 | = | 13.0 | nM | 7.89 | Growth inhibition in human LNCaP cells incubated for 4 days by WST-8 assay | 37382562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37382562 | 10.1021/acs.jmedchem.3c00405 | ADMET | 53 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Unchecked | 18 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Androgen receptor | 10 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | VCaP | 6 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | LNCaP | 2 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Cytochrome P450 3A4 | 2 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Cytochrome P450 1A2 | 1 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Cytochrome P450 2B6 | 1 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Cytochrome P450 2C8 | 1 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Cytochrome P450 2C9 | 1 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Cytochrome P450 2C19 | 1 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Cytochrome P450 2D6 | 1 |
| 37382562 | 10.1021/acs.jmedchem.3c00405 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine