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Compound Detail

CHEMBL3264789

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CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264789
Phase Preclinical
Structure Type MOL
InChI Key SSQLXUYAMWWKFG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.0
MW (Da)
4.75
ALogP
5
HBA
2
HBD
85.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClN3O3
MW 455.99
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.00

Activity Summary

IC50 2 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 5.31 4.76 4900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 4900.0 nM 5.31 Inhibition of wild type EZH2 (unknown origin) 24900844
Histone-lysine N-methyltransferase EZH2 IC50 = 62000.0 nM 4.21 Inhibition of EZH2 Y641N mutant (unknown origin) 24900844

Literature References

PubMed DOI Target Context # Activities
24900844 10.1021/ml400494b Histone-lysine N-methyltransferase EZH2 2

Data from ChEMBL 36 via Core Engine