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Compound Detail

CHEMBL1232453

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COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1232453
Phase Preclinical
Structure Type MOL
InChI Key DCGOBPRQIYFVOD-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

544.8
MW (Da)
3.52
ALogP
10
HBA
4
HBD
126.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H52N8O2
MW 544.79
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.96

Activity Summary

IC50 7 meas. best 7.0
Kd 3 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 7.0 7.0 100.0 3
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 Kd 6.87 6.87 136.0 2
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.8 6.5725 160.0 4
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 Kd 6.79 6.79 164.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT1 IC50 = 100.0 nM 7.0 Inhibition of recombinant human GLP (951 to 1235) using Histone H3 peptide (1 to... 25406853
Histone-lysine N-methyltransferase EHMT1 IC50 = 100.0 nM 7.0 Inhibition of GLP (unknown origin) 30753076
Histone-lysine N-methyltransferase EHMT1 IC50 = 100.0 nM 7.0 Inhibition of GLP (unknown origin) 37268593
Histone-lysine N-methyltransferase EHMT1 Kd = 136.0 nM 6.87 Binding affinity to human recombinant GLP catalytic domain amino acid 951 to 123... 22975593
Histone-lysine N-methyltransferase EHMT1 Kd = 136.0 nM 6.87 Binding affinity to recombinant human GLP (951 to 1235) by isothermal titration ... 25406853
Histone-lysine N-methyltransferase EHMT2 IC50 = 160.0 nM 6.8 Inhibition G9a (unknown origin) 30753076
Histone-lysine N-methyltransferase EHMT2 IC50 = 160.0 nM 6.8 Inhibition of G9a (unknown origin) 37268593
Histone-lysine N-methyltransferase EHMT2 IC50 = 160.0 nM 6.8 Inhibition of G9a (unknown origin) by AlphaLISA assay 39008565
Histone-lysine N-methyltransferase EHMT2 Kd = 164.0 nM 6.79 Binding affinity to human recombinant G9a catalytic domain amino acid 913 to 119... 22975593
Histone-lysine N-methyltransferase EHMT2 IC50 = 1300.0 nM 5.89 Inhibition of human recombinant G9a catalytic domain amino acid 913 to 1193 expr... 22975593

Literature References

PubMed DOI Target Context # Activities
22975593 10.1016/j.ejmech.2012.08.010 Histone-lysine N-methyltransferase EHMT2 2
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase EHMT1 2
22975593 10.1016/j.ejmech.2012.08.010 Histone-lysine N-methyltransferase EHMT1 1
30753076 10.1021/acs.jmedchem.8b02008 Histone-lysine N-methyltransferase EHMT2 1
30753076 10.1021/acs.jmedchem.8b02008 Histone-lysine N-methyltransferase EHMT1 1
37268593 10.1021/acs.jmedchem.3c00411 Histone-lysine N-methyltransferase EHMT2 1
37268593 10.1021/acs.jmedchem.3c00411 Histone-lysine N-methyltransferase EHMT1 1
39008565 10.1021/acs.jmedchem.4c00640 Histone-lysine N-methyltransferase EHMT2 1

Data from ChEMBL 36 via Core Engine