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Compound Detail

CHEMBL3414574

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CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414574
Phase Preclinical
Structure Type MOL
InChI Key PFHDWRIVDDIFRP-UHFFFAOYSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.11
ALogP
4
HBA
2
HBD
90.7
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 Chemical Probe

Extended Properties

Molecular Formula C23H26N4O2
MW 390.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.43

Activity Summary

IC50 12 meas. best 7.89
Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 7.89 7.8518 13.0 11
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 Ki 7.89 7.89 13.0 1
Histone-lysine N-methyltransferase EZH1
CHEMBL2189116
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 13.0 nM 7.89 Inhibition of N-terminal FLAG tagged human EZH2 Y641F mutant expressed in baculo... 25406853
Histone-lysine N-methyltransferase EZH2 IC50 = 13.0 nM 7.89 Inhibition of EZH2 Y641F mutant (unknown origin) using dimethylated H3K27 as sub... 30735901
Histone-lysine N-methyltransferase EZH2 IC50 = 13.0 nM 7.89 Inhibition of human full length N-terminal Flag tagged EZH2 Y641F mutant using d... 33283516
Histone-lysine N-methyltransferase EZH2 IC50 = 13.0 nM 7.89 Inhibition of EZH2 Y641F mutant (unknown origin) using dimethylated H3K27 as sub... 35569264
Histone-lysine N-methyltransferase EZH1 IC50 = 13.0 nM 7.89 Inhibition of EZH1 (unknown origin) using dimethylated H3K27 as substrate in pre... 35531606
Histone-lysine N-methyltransferase EZH2 IC50 = 13.0 nM 7.89 Inhibition of N-terminal flag-tagged wildtype human EZH2 Y641F mutant expressed ... 37156182
Histone-lysine N-methyltransferase EZH2 Ki = 13.0 nM 7.89 Inhibition of N-terminal FLAG tagged full-length human EZH2 expressed in baculov... 25406853
Histone-lysine N-methyltransferase EZH2 IC50 = 15.0 nM 7.82 Inhibition of N-terminal FLAG tagged full-length human EZH2 expressed in baculov... 25406853
Histone-lysine N-methyltransferase EZH2 IC50 = 15.0 nM 7.82 Inhibition of EZH2 (unknown origin) using unmethylated H3K27 (21 to 44 residues)... 30735901
Histone-lysine N-methyltransferase EZH2 IC50 = 15.0 nM 7.82 Inhibition of human full length N-terminal Flag tagged EZH2 using unmethylated H... 33283516
Histone-lysine N-methyltransferase EZH2 IC50 = 15.0 nM 7.82 Inhibition of wild-type EZH2 (unknown origin) using unmethylated H3K27 as substr... 35569264
Histone-lysine N-methyltransferase EZH2 IC50 = 15.0 nM 7.82 Inhibition of EZH2 (unknown origin) using unmethylated H3K27 as substrate in pre... 35531606
Histone-lysine N-methyltransferase EZH2 IC50 = 15.0 nM 7.82 Inhibition of N-terminal flag-tagged wildtype human EZH2 expressed in Sf9 cells ... 37156182

Literature References

PubMed DOI Target Context # Activities
25406853 10.1021/jm501234a Unchecked 11
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase EZH2 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
33691794 10.1186/s13148-021-01037-1 A549 4
30735901 10.1016/j.ejmech.2019.01.069 Histone-lysine N-methyltransferase EZH2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
33283516 10.1021/acs.jmedchem.0c01344 Histone-lysine N-methyltransferase EZH2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35569264 10.1016/j.ejmech.2022.114419 Histone-lysine N-methyltransferase EZH2 2
37156182 10.1016/j.ejmech.2023.115461 Histone-lysine N-methyltransferase EZH2 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
35569264 10.1016/j.ejmech.2022.114419 Unchecked 1
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH2 1
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH1 1

Data from ChEMBL 36 via Core Engine