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Compound Detail

CHEMBL4162206

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COc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162206
Phase Preclinical
Structure Type MOL
InChI Key FQOJFAZVDGPADJ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

508.8
MW (Da)
6.44
ALogP
6
HBA
1
HBD
49.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H48N4O2
MW 508.75
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.12

Activity Summary

IC50 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 9.3 9.2 0.5 3
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 6.75 6.75 180.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 6.21 6.03 619.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 IC50 = 0.5 nM 9.3 Non-competitive inhibition of human G9a using biotinylated-H3K9 peptide as subst... 29953809
Histone-lysine N-methyltransferase EHMT2 IC50 = 0.7 nM 9.15 Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... 29953809
Histone-lysine N-methyltransferase EHMT2 IC50 = 0.7 nM 9.15 Competitive inhibition of human G9a using 40 to 2560 nM biotinylated-H3K9 peptid... 29953809
Histone-lysine N-methyltransferase EHMT1 IC50 = 180.0 nM 6.75 Inhibition of recombinant human GLP using histone H3 peptide as substrate after ... 29953809
DNA (cytosine-5)-methyltransferase 1 IC50 = 619.0 nM 6.21 Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... 29953809
DNA (cytosine-5)-methyltransferase 1 IC50 = 1400.0 nM 5.85 Non-competitive inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosi... 29953809

Literature References

PubMed DOI Target Context # Activities
29953809 10.1021/acs.jmedchem.7b01926 Histone-lysine N-methyltransferase EHMT2 3
29953809 10.1021/acs.jmedchem.7b01926 DNA (cytosine-5)-methyltransferase 1 3
29953809 10.1021/acs.jmedchem.7b01926 Unchecked 1
29953809 10.1021/acs.jmedchem.7b01926 OCI-Ly3 1
29953809 10.1021/acs.jmedchem.7b01926 OCI-Ly10 1
29953809 10.1021/acs.jmedchem.7b01926 MV4-11 1
29953809 10.1021/acs.jmedchem.7b01926 THLE-2 1
29953809 10.1021/acs.jmedchem.7b01926 Histone-lysine N-methyltransferase EHMT1 1
29953809 10.1021/acs.jmedchem.7b01926 DNA (cytosine-5)-methyltransferase 3A 1
29953809 10.1021/acs.jmedchem.7b01926 DNA (cytosine-5)-methyltransferase 3B 1

Data from ChEMBL 36 via Core Engine