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Compound Detail

CHEMBL5170450

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C=CC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170450
Phase Preclinical
Structure Type MOL
InChI Key FNRUPVONTWZCGL-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
4.52
ALogP
7
HBA
2
HBD
79.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H41N5O3
MW 495.67
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 7.0
Kd 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 Kd 7.36 7.36 44.0 1
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 Kd 7.34 7.34 46.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 7.0 7.0 100.0 2
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 Kd = 44.0 nM 7.36 Binding affinity to human G9a (913 to 1193 residues) assessed as dissociation co... 35763668
Histone-lysine N-methyltransferase EHMT1 Kd = 46.0 nM 7.34 Binding affinity to human GLP (982 to 1266 residues) assessed as dissociation co... 35763668
Histone-lysine N-methyltransferase EHMT2 IC50 = 100.0 nM 7.0 Inhibition of human G9a (913 to 1193 residues) using H3 peptide as substrate mea... 35763668
Histone-lysine N-methyltransferase EHMT2 IC50 = 100.0 nM 7.0 Inhibition of G9a (unknown origin) by AlphaLISA assay 39008565
Histone-lysine N-methyltransferase EHMT1 IC50 = 140.0 nM 6.85 Inhibition of human GLP (982 to 1266 residues) using H3 peptide as substrate mea... 35763668

Literature References

PubMed DOI Target Context # Activities
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase EHMT2 5
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase EHMT1 4
35763668 10.1021/acs.jmedchem.2c00652 Unchecked 3
35763668 10.1021/acs.jmedchem.2c00652 PRMT5/MEP50 complex 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
39008565 10.1021/acs.jmedchem.4c00640 Histone-lysine N-methyltransferase EHMT2 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase SETD2 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase SETD7 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase SETD1B 1
35763668 10.1021/acs.jmedchem.2c00652 Protein arginine N-methyltransferase 8 1
35763668 10.1021/acs.jmedchem.2c00652 Protein arginine N-methyltransferase 7 1
35763668 10.1021/acs.jmedchem.2c00652 Protein arginine N-methyltransferase 6 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase EZH1 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-arginine methyltransferase CARM1 1
35763668 10.1021/acs.jmedchem.2c00652 Protein arginine N-methyltransferase 3 1
35763668 10.1021/acs.jmedchem.2c00652 Protein arginine N-methyltransferase 1 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase NSD3 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase NSD2 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase, H3 lysine-36 specific 1
35763668 10.1021/acs.jmedchem.2c00652 Histone-lysine N-methyltransferase 2A 1

Data from ChEMBL 36 via Core Engine