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Compound Detail

CHEMBL3264787

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CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264787
Phase Preclinical
Structure Type MOL
InChI Key XLRMULHWFRKNQV-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

490.0
MW (Da)
5.50
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28ClN5O2
MW 490.01
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 7.5
EC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 7.5 6.0486 32.0 7
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 EC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 32.0 nM 7.5 Inhibition of wild type EZH2 (unknown origin) 24900844
Histone-lysine N-methyltransferase EZH2 IC50 = 32.0 nM 7.5 Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 acti... 26189078
Histone-lysine N-methyltransferase EZH2 IC50 = 190.0 nM 6.72 Inhibition of EZH2 Y641N mutant (unknown origin) 24900844
Histone-lysine N-methyltransferase EZH2 IC50 = 320.0 nM 6.5 Inhibition of wild-type EZH2 (unknown origin) 35531606
Histone-lysine N-methyltransferase EZH2 EC50 = 7000.0 nM 5.16 Inhibition of EZH2 in human HeLa cells assessed as reduction of H3K27me3 and H3K... 25406853
Histone-lysine N-methyltransferase EZH2 IC50 = 9500.0 nM 5.02 Inhibition of EZH2 in human KARPAS422 cells assessed as global reduction in H3K2... 24900844
Histone-lysine N-methyltransferase EZH2 IC50 = 13400.0 nM 4.87 Inhibition of EZH2 in human KARPAS422 cells assessed as global reduction in H3K2... 24900844
Histone-lysine N-methyltransferase EZH2 IC50 = 58300.0 nM 4.23 Inhibition of EZH2 in human KARPAS422 cells assessed as global reduction in H3K2... 24900844

Literature References

PubMed DOI Target Context # Activities
24900844 10.1021/ml400494b Histone-lysine N-methyltransferase EZH2 8
24900844 10.1021/ml400494b NON-PROTEIN TARGET 5
24900844 10.1021/ml400494b Caco-2 3
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase EZH2 1
26189078 10.1016/j.bmcl.2015.06.056 Histone-lysine N-methyltransferase EZH2 1
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH2 1
35014841 10.1021/acs.jmedchem.1c01208 Histone-lysine N-methyltransferase EZH2 1

Data from ChEMBL 36 via Core Engine