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Compound Detail

CHEMBL4215326

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COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215326
Phase Preclinical
Structure Type MOL
InChI Key IQRVFHPCSDGBCR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.79
ALogP
7
HBA
1
HBD
63.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N4O3
MW 476.62
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 7.68 7.68 21.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.46 6.46 351.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA (cytosine-5)-methyltransferase 1 IC50 = 21.0 nM 7.68 Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... 29890830
Histone-lysine N-methyltransferase EHMT2 IC50 = 351.0 nM 6.46 Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... 29890830

Literature References

PubMed DOI Target Context # Activities
29890830 10.1021/acs.jmedchem.7b01925 DNA (cytosine-5)-methyltransferase 1 2
29890830 10.1021/acs.jmedchem.7b01925 ADMET 2
29890830 10.1021/acs.jmedchem.7b01925 Voltage-gated inwardly rectifying potassium channel KCNH2 2
29890830 10.1021/acs.jmedchem.7b01925 Histone-lysine N-methyltransferase EHMT2 2
29890830 10.1021/acs.jmedchem.7b01925 OCI-Ly3 1
29890830 10.1021/acs.jmedchem.7b01925 Histone-lysine N-methyltransferase EHMT1 1
29890830 10.1021/acs.jmedchem.7b01925 Cytochrome P450 2C19 1
29890830 10.1021/acs.jmedchem.7b01925 Cytochrome P450 2C9 1
29890830 10.1021/acs.jmedchem.7b01925 Histone-lysine N-methyltransferase SETD2 1
29890830 10.1021/acs.jmedchem.7b01925 No relevant target 1
29890830 10.1021/acs.jmedchem.7b01925 THLE-2 1
29890830 10.1021/acs.jmedchem.7b01925 OCI-Ly10 1
29890830 10.1021/acs.jmedchem.7b01925 DNA (cytosine-5)-methyltransferase 3A 1
29890830 10.1021/acs.jmedchem.7b01925 Unchecked 1
29890830 10.1021/acs.jmedchem.7b01925 Lysine-specific demethylase 3A 1
29890830 10.1021/acs.jmedchem.7b01925 Lysine-specific demethylase 6B 1
29890830 10.1021/acs.jmedchem.7b01925 Lysine-specific demethylase 4C 1
29890830 10.1021/acs.jmedchem.7b01925 Bromodomain adjacent to zinc finger domain protein 2B 1
29890830 10.1021/acs.jmedchem.7b01925 CREB-binding protein 1
29890830 10.1021/acs.jmedchem.7b01925 Bromodomain-containing protein 2 1

Data from ChEMBL 36 via Core Engine