Compound Detail
CHEMBL4747369
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CC1(C)[C@H](NC(=O)c2ccc(N3CCN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4747369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYTQWRHXSYHGSP-RPINAMIVSA-N |
3
Targets
4
Activities
2
Assay Types
14
PK Parameters
7
Publications
0
Known Names
Molecular Properties
792.3
MW (Da)
4.48
ALogP
10
HBA
2
HBD
155.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.7
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/Androgen receptor CHEMBL4523730 | EC50 | 9.7 | 8.995 | 0.2 | 2 |
| VCaP CHEMBL4296508 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11035.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 20600.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.9 | mL.min-1.kg-1 | Mus musculus |
| CL | - | - | Mus musculus |
| Cmax | 1753.04 | nM | Mus musculus |
| Cmax | - | - | Mus musculus |
| F | 75.0 | % | Mus musculus |
| F | - | % | Mus musculus |
| t1/2 | - | - | Mus musculus |
| T1/2 | 12.0 | hr | Mus musculus |
| T1/2 | 17.8 | hr | Mus musculus |
| t1/2 | - | - | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | - | - | 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 | = | 0.2 | nM | 9.7 | 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 | = | 5.1 | nM | 8.29 | Protac activity at VHL/AR T878A mutant in human LNCaP cells assessed as inductio... | 34431670 |
| VCaP | IC50 | = | 7.0 | nM | 8.15 | Growth inhibition of human VCaP cells assessed as cell viability measured after ... | 34431670 |
| LNCaP | IC50 | = | 10.0 | nM | 8.0 | 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 | 22 |
| 34431670 | 10.1021/acs.jmedchem.1c00882 | von Hippel-Lindau disease tumor suppressor/Androgen receptor | 10 |
| 33859784 | 10.1021/acsmedchemlett.1c00120 | Androgen receptor | 1 |
| 34431670 | 10.1021/acs.jmedchem.1c00882 | VCaP | 1 |
| 34431670 | 10.1021/acs.jmedchem.1c00882 | LNCaP | 1 |
| 34431670 | 10.1021/acs.jmedchem.1c00882 | Unchecked | 1 |
| 36267135 | 10.1021/acsmedchemlett.2c00415 | Protein cereblon/Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine