Compound Detail
CHEMBL4867584
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CC1(C)[C@H](NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4867584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARVBJCZQRUZZDE-JABICJEXSA-N |
3
Targets
4
Activities
2
Assay Types
14
PK Parameters
4
Publications
0
Known Names
Molecular Properties
820.4
MW (Da)
5.26
ALogP
10
HBA
2
HBD
155.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.4
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/Androgen receptor CHEMBL4523730 | EC50 | 9.4 | 8.935 | 0.4 | 2 |
| VCaP CHEMBL4296508 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2565.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2550.0 | ng.hr.mL-1 | Mus musculus |
| CL | - | - | Mus musculus |
| CL | 3.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | - | - | Mus musculus |
| Cmax | 163.34 | nM | Mus musculus |
| F | - | % | Mus musculus |
| F | 33.0 | % | Mus musculus |
| T1/2 | 67.8 | hr | Mus musculus |
| t1/2 | - | - | Mus musculus |
| t1/2 | - | - | Mus musculus |
| T1/2 | 25.5 | hr | Mus musculus |
| Tmax | - | - | Mus musculus |
| Tmax | 4.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/Androgen receptor | EC50 | = | 0.4 | nM | 9.4 | Protac activity at VHL/AR in human VCaP cells assessed as induction of AR degrad... | 34431670 |
| von Hippel-Lindau disease tumor suppressor/Androgen receptor | EC50 | = | 3.4 | nM | 8.47 | Protac activity at VHL/AR T878A mutant in human LNCaP cells assessed as inductio... | 34431670 |
| VCaP | IC50 | = | 5.0 | nM | 8.3 | Growth inhibition of human VCaP cells assessed as cell viability measured after ... | 34431670 |
| LNCaP | IC50 | = | 13.0 | nM | 7.89 | Growth inhibition of human LNCaP cells assessed as cell viability measured after... | 34431670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34431670 | 10.1021/acs.jmedchem.1c00882 | ADMET | 18 |
| 34431670 | 10.1021/acs.jmedchem.1c00882 | von Hippel-Lindau disease tumor suppressor/Androgen receptor | 10 |
| 34431670 | 10.1021/acs.jmedchem.1c00882 | VCaP | 1 |
| 34431670 | 10.1021/acs.jmedchem.1c00882 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine