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Compound Detail

CHEMBL4584071

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

Basic Information

ChEMBL ID CHEMBL4584071
Phase Preclinical
Structure Type MOL
InChI Key IGRUIXGIDUANQR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
4.26
ALogP
4
HBA
2
HBD
79.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25BrN4O2
MW 445.36
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 35.0 nM 7.46 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