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Compound Detail

CHEMBL4160008

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CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160008
Phase Preclinical
Structure Type MOL
InChI Key WXSNAPMHXWGVRQ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.7
MW (Da)
5.44
ALogP
7
HBA
1
HBD
63.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40N4O3
MW 492.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.05

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 8.7 8.7 2.0 2
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 6.63 6.63 234.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 248.79 ng.hr.mL-1 Mus musculus
CL 98.33 mL.min-1.kg-1 Mus musculus
T1/2 1.6 hr Homo sapiens
T1/2 0.2 hr Mus musculus
T1/2 13.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 IC50 = 2.0 nM 8.7 Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... 29953809
Histone-lysine N-methyltransferase EHMT2 IC50 = 2.0 nM 8.7 Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... 29890830
DNA (cytosine-5)-methyltransferase 1 IC50 = 234.0 nM 6.63 Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... 29953809
DNA (cytosine-5)-methyltransferase 1 IC50 = 234.0 nM 6.63 Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... 29890830

Literature References

PubMed DOI Target Context # Activities
29953809 10.1021/acs.jmedchem.7b01926 Mus musculus 4
29953809 10.1021/acs.jmedchem.7b01926 ADMET 4
29953809 10.1021/acs.jmedchem.7b01926 Unchecked 2
29953809 10.1021/acs.jmedchem.7b01926 Cytochrome P450 3A4 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 OCI-Ly3 1
29890830 10.1021/acs.jmedchem.7b01925 Unchecked 1
29890830 10.1021/acs.jmedchem.7b01925 DNA (cytosine-5)-methyltransferase 1 1
29890830 10.1021/acs.jmedchem.7b01925 Histone-lysine N-methyltransferase EHMT2 1
29953809 10.1021/acs.jmedchem.7b01926 Histone-lysine N-methyltransferase EHMT2 1
29953809 10.1021/acs.jmedchem.7b01926 Cytochrome P450 2D6 1
29953809 10.1021/acs.jmedchem.7b01926 Cytochrome P450 2C19 1
29953809 10.1021/acs.jmedchem.7b01926 Cytochrome P450 2C9 1
29953809 10.1021/acs.jmedchem.7b01926 Cytochrome P450 1A2 1
29953809 10.1021/acs.jmedchem.7b01926 OCI-Ly10 1
29953809 10.1021/acs.jmedchem.7b01926 OCI-Ly3 1
29953809 10.1021/acs.jmedchem.7b01926 No relevant target 1
29953809 10.1021/acs.jmedchem.7b01926 DNA (cytosine-5)-methyltransferase 1 1

Data from ChEMBL 36 via Core Engine