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Compound Detail

CHEMBL4637350

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CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637350
Phase Preclinical
Structure Type MOL
InChI Key KBQYYXDCPRZITN-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

625.9
MW (Da)
5.22
ALogP
6
HBA
2
HBD
80.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H51N5O3
MW 625.86
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -1.00

Activity Summary

IC50 12 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 8.23 7.94 5.9 7
Pfeiffer
CHEMBL4296489
 IC50 7.9 7.9 12.5 1
Histone-lysine N-methyltransferase EZH1
CHEMBL2189116
 IC50 7.08 7.08 84.0 1
Unchecked
CHEMBL612545
 IC50 5.79 5.79 1640.0 1
SUD4
CHEMBL613711
 IC50 5.75 5.75 1780.0 1
SU-DHL-6
CHEMBL4296496
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 5.9 nM 8.23 Inhibition of EZH2 A677G mutant (unknown origin) by AlphaLISA assay 35569264
Histone-lysine N-methyltransferase EZH2 IC50 = 7.3 nM 8.14 Inhibition of wild-type EZH2 (unknown origin) by AlphaLISA assay 35569264
Histone-lysine N-methyltransferase EZH2 IC50 = 7.3 nM 8.14 Inhibition of wild-type EZH2 (unknown origin) by AlphaLisa assay 35531606
Histone-lysine N-methyltransferase EZH2 IC50 = 7.3 nM 8.14 Inhibition of EZH2 (unknown origin) 35014841
Histone-lysine N-methyltransferase EZH2 IC50 = 7.8 nM 8.11 Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay 31959420
Pfeiffer IC50 = 12.5 nM 7.9 Antiproliferative activity against human Pfeiffer cells assessed as inhibition o... 35531606
Histone-lysine N-methyltransferase EZH2 IC50 = 39.0 nM 7.41 Inhibition of EZH2 Y641F mutant (unknown origin) by AlphaLISA assay 35569264
Histone-lysine N-methyltransferase EZH2 IC50 = 39.0 nM 7.41 Inhibition of EZH2 Y641F mutant (unknown origin) by AlphaLisa assay 35531606
Histone-lysine N-methyltransferase EZH1 IC50 = 84.0 nM 7.08 Inhibition of wild-type EZH1 (unknown origin) by AlphaLisa assay 35531606
Unchecked IC50 = 1640.0 nM 5.79 Antiproliferative activity against over expressing E2H2 human WSU-DLCL2 cells 31959420
SUD4 IC50 = 1780.0 nM 5.75 Antiproliferative activity against over expressing E2H2 human SUDHL4 cells 31959420
SU-DHL-6 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human SU-DHL-6 cells assessed as inhibition o... 35531606

Literature References

PubMed DOI Target Context # Activities
35569264 10.1016/j.ejmech.2022.114419 Histone-lysine N-methyltransferase EZH2 3
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH2 2
31959420 10.1016/j.bmcl.2020.126957 Histone-lysine N-methyltransferase EZH2 1
31959420 10.1016/j.bmcl.2020.126957 Unchecked 1
31959420 10.1016/j.bmcl.2020.126957 SUD4 1
31959420 10.1016/j.bmcl.2020.126957 MV4-11 1
35569264 10.1016/j.ejmech.2022.114419 No relevant target 1
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH1 1
35531606 10.1021/acs.jmedchem.2c00047 SU-DHL-6 1
35531606 10.1021/acs.jmedchem.2c00047 Pfeiffer 1
35014841 10.1021/acs.jmedchem.1c01208 Histone-lysine N-methyltransferase EZH2 1

Data from ChEMBL 36 via Core Engine