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Compound Detail

CHEMBL4170114

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COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170114
Phase Preclinical
Structure Type MOL
InChI Key RLQLKZTYUYIWDB-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
5.18
ALogP
7
HBA
1
HBD
63.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N4O3
MW 478.64
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.11

Activity Summary

IC50 14 meas. best 8.1
EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 8.1 8.05 8.0 6
MCF-10A
CHEMBL614321
 EC50 6.7 6.5 200.0 2
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 6.42 6.2571 382.0 7
DNA (cytosine-5)-methyltransferase 3B
CHEMBL6095
 IC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 715.09 ng.hr.mL-1 Mus musculus
CL 15.17 mL.min-1.kg-1 Mus musculus
T1/2 2.4 hr Homo sapiens
T1/2 0.6 hr Mus musculus
T1/2 24.2 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 = 8.0 nM 8.1 Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... 29953809
Histone-lysine N-methyltransferase EHMT2 IC50 = 8.0 nM 8.1 Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... 29890830
Histone-lysine N-methyltransferase EHMT2 IC50 = 8.0 nM 8.1 Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrat... 33661013
Histone-lysine N-methyltransferase EHMT2 IC50 = 8.0 nM 8.1 Inhibition of G9a (unknown origin) using biotinylated histone monomethyl-H3K9 pe... 34878770
Histone-lysine N-methyltransferase EHMT2 IC50 = 8.0 nM 8.1 Inhibition of G9a (unknown origin) 37974951
Histone-lysine N-methyltransferase EHMT2 IC50 = 16.0 nM 7.8 Inhibition of G9a (unknown origin) by TR-FRET assay 33661013
MCF-10A EC50 = 200.0 nM 6.7 Antitumor activity against human spontaneously immortalized CDH-/- MCF10A cells ... 34878770
DNA (cytosine-5)-methyltransferase 1 IC50 = 382.0 nM 6.42 Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... 29953809
DNA (cytosine-5)-methyltransferase 1 IC50 = 382.0 nM 6.42 Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... 29890830
DNA (cytosine-5)-methyltransferase 1 IC50 = 382.0 nM 6.42 Inhibition of DNMT1 (unknown origin) by TR-FRET assay 33661013
DNA (cytosine-5)-methyltransferase 1 IC50 = 382.0 nM 6.42 Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA ... 33661013
DNA (cytosine-5)-methyltransferase 1 IC50 = 382.0 nM 6.42 Inhibition of DNMT1 (unknown origin) using biotinylated histone monomethyl-H3K9 ... 34878770
DNA (cytosine-5)-methyltransferase 1 IC50 = 400.0 nM 6.4 Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assesse... 35324190
MCF-10A EC50 = 500.0 nM 6.3 Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... 34878770
DNA (cytosine-5)-methyltransferase 3B IC50 = 1200.0 nM 5.92 Inhibition of human C-terminal domain DNMT3b catalytic domain (568 to 853 residu... 35324190
DNA (cytosine-5)-methyltransferase 1 IC50 = 5000.0 nM 5.3 Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assesse... 35324190

Literature References

PubMed DOI Target Context # Activities
29953809 10.1021/acs.jmedchem.7b01926 ADMET 4
29953809 10.1021/acs.jmedchem.7b01926 Mus musculus 4
29890830 10.1021/acs.jmedchem.7b01925 ADMET 2
34878770 10.1021/acs.jmedchem.1c01609 MCF-10A 2
29953809 10.1021/acs.jmedchem.7b01926 Unchecked 2
29890830 10.1021/acs.jmedchem.7b01925 Voltage-gated inwardly rectifying potassium channel KCNH2 2
33661013 10.1021/acs.jmedchem.0c02255 MM1.S 2
29953809 10.1021/acs.jmedchem.7b01926 MV4-11 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
33661013 10.1021/acs.jmedchem.0c02255 Histone-lysine N-methyltransferase EHMT2 2
- 10.6019/CHEMBL5724709 Fibroblast 2
33661013 10.1021/acs.jmedchem.0c02255 DNA (cytosine-5)-methyltransferase 1 2
35324190 10.1021/acs.jmedchem.1c01869 DNA (cytosine-5)-methyltransferase 1 2
33661013 10.1021/acs.jmedchem.0c02255 THLE-2 2
29953809 10.1021/acs.jmedchem.7b01926 Cytochrome P450 2C19 1
29953809 10.1021/acs.jmedchem.7b01926 Cytochrome P450 2D6 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
29953809 10.1021/acs.jmedchem.7b01926 THLE-2 1
29953809 10.1021/acs.jmedchem.7b01926 OCI-Ly3 1

Data from ChEMBL 36 via Core Engine