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Compound Detail

CHEMBL4863542

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CN1CCN(c2ccc(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863542
Phase Preclinical
Structure Type MOL
InChI Key VVWAVPGCYRLQQV-SOAUALDESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.0
MW (Da)
4.58
ALogP
5
HBA
1
HBD
68.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33ClN4O2
MW 481.04
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
VCaP
CHEMBL4296508
 IC50 7.31 7.31 49.0 1
LNCaP
CHEMBL612518
 IC50 7.09 7.09 81.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
VCaP IC50 = 49.0 nM 7.31 Growth inhibition of human VCaP cells assessed as cell viability measured after ... 34431670
LNCaP IC50 = 81.0 nM 7.09 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 VCaP 1
34431670 10.1021/acs.jmedchem.1c00882 LNCaP 1

Data from ChEMBL 36 via Core Engine