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Compound Detail

CHEMBL2385821

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Cc1cc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)c2)nc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385821
Phase Preclinical
Structure Type MOL
InChI Key WSJHXZVJUNDCKJ-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
5.65
ALogP
7
HBA
4
HBD
117.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N7O
MW 461.53
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.43

Activity Summary

IC50 10 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 6.43 5.355 370.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.57 5.57 2700.0 1
MDA-MB-231
CHEMBL400
 IC50 5.13 5.13 7400.0 1
PBMC
CHEMBL613107
 IC50 4.82 4.82 15200.0 1
DNMT3A2/3L complex
CHEMBL3137291
 IC50 4.68 4.68 21000.0 1
Raji
CHEMBL614628
 IC50 4.58 4.58 26500.0 1
PC-3
CHEMBL390
 IC50 4.53 4.53 29800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA (cytosine-5)-methyltransferase 1 IC50 = 370.0 nM 6.43 Inhibition of human N-terminal 600 residues-deleted DNMT1 using poly(dI-dC) as s... 24387159
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Cytotoxicity against human U937 cells after 48 hrs by trypan blue exclusion assa... 24387159
MDA-MB-231 IC50 = 7400.0 nM 5.13 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by trypan blue exclusio... 24387159
PBMC IC50 = 15200.0 nM 4.82 Cytotoxicity against human PBMC after 48 hrs by trypan blue exclusion assay 24387159
DNMT3A2/3L complex IC50 = 21000.0 nM 4.68 Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence o... 24387159
Raji IC50 = 26500.0 nM 4.58 Cytotoxicity against human Raji cells after 48 hrs by trypan blue exclusion assa... 24387159
PC-3 IC50 = 29800.0 nM 4.53 Cytotoxicity against human PC3 cells after 48 hrs by trypan blue exclusion assay 24387159
DNA (cytosine-5)-methyltransferase 1 IC50 = 52000.0 nM 4.28 Inhibition of human N-terminal 600 residues-deleted DNMT1 using hemimethylated (... 24387159

Literature References

PubMed DOI Target Context # Activities
24387159 10.1021/jm4012627 Unchecked 7
24387159 10.1021/jm4012627 NON-PROTEIN TARGET 2
24387159 10.1021/jm4012627 DNA (cytosine-5)-methyltransferase 1 2
23639684 10.1016/j.bmc.2013.03.033 DNA (cytosine-5)-methyltransferase 1 1
23639684 10.1016/j.bmc.2013.03.033 HCT-116 1
24387159 10.1021/jm4012627 MDA-MB-231 1
24387159 10.1021/jm4012627 PC-3 1
24387159 10.1021/jm4012627 Raji 1
24387159 10.1021/jm4012627 PBMC 1
24387159 10.1021/jm4012627 Histone-lysine N-methyltransferase EHMT1 1
24387159 10.1021/jm4012627 Protein arginine N-methyltransferase 1 1
24387159 10.1021/jm4012627 DNMT3A2/3L complex 1

Data from ChEMBL 36 via Core Engine