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Compound Detail

CHEMBL4533229

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CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(N2CCCNCC2)cc2c1cnn2C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533229
Phase Preclinical
Structure Type MOL
InChI Key ZBMXBJZKOIFKKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.30
ALogP
6
HBA
3
HBD
95.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N6O2
MW 464.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 42.0 nM 7.38 Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein ... 27468126

Literature References

PubMed DOI Target Context # Activities
27468126 10.1021/acs.jmedchem.6b00855 Histone-lysine N-methyltransferase EZH2 1
27468126 10.1021/acs.jmedchem.6b00855 Histone-lysine N-methyltransferase EZH1 1

Data from ChEMBL 36 via Core Engine