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Compound Detail

CHEMBL5285340

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O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1cccc(Nc2ccnc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5285340
Phase Preclinical
Structure Type MOL
InChI Key KETRMLXBWIXLFY-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
7.52
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H23N5O
MW 481.56
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -0.97

Activity Summary

IC50 10 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.52 6.52 300.0 1
U-937
CHEMBL612794
 IC50 6.16 6.16 700.0 1
DNA (cytosine-5)-methyltransferase 3A
CHEMBL1992
 IC50 6.1 6.1 800.0 1
HCT-116
CHEMBL394
 IC50 5.82 5.82 1500.0 1
HL-60
CHEMBL383
 IC50 5.8 5.8 1600.0 1
HeLa
CHEMBL399
 IC50 5.7 5.7 2000.0 1
HT-1080
CHEMBL614580
 IC50 5.57 5.57 2700.0 1
M14
CHEMBL614317
 IC50 5.33 5.33 4700.0 1
NCI-H1299
CHEMBL612255
 IC50 5.28 5.28 5300.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 300.0 nM 6.52 Antiproliferative activity against human MCF7 cells assessed as reduction cell v... 34052677
U-937 IC50 = 700.0 nM 6.16 Antiproliferative activity against human U-937 cells assessed as reduction cell ... 34052677
DNA (cytosine-5)-methyltransferase 3A IC50 = 800.0 nM 6.1 Inhibition of C-terminal biotin-labelled human DNMT3A by multilabel plate reader... 34052677
HCT-116 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human HCT-116 cells assessed as reduction cel... 34052677
HL-60 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HL-60 cells assessed as reduction cell ... 34052677
HeLa IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HeLa cells assessed as reduction cell v... 34052677
HT-1080 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human HT-1080 cells assessed as reduction cel... 34052677
M14 IC50 = 4700.0 nM 5.33 Antiproliferative activity against human M14 cells assessed as reduction cell vi... 34052677
NCI-H1299 IC50 = 5300.0 nM 5.28 Antiproliferative activity against human NCI-H1299 cells assessed as reduction c... 34052677
DNA (cytosine-5)-methyltransferase 1 IC50 = 27000.0 nM 4.57 Inhibition of his-tagged human DNMT1 by scintillation counter analysis 34052677

Literature References

PubMed DOI Target Context # Activities
34052677 10.1016/j.ejmech.2021.113555 U-937 1
34052677 10.1016/j.ejmech.2021.113555 HL-60 1
34052677 10.1016/j.ejmech.2021.113555 NCI-H1299 1
34052677 10.1016/j.ejmech.2021.113555 HCT-116 1
34052677 10.1016/j.ejmech.2021.113555 HeLa 1
34052677 10.1016/j.ejmech.2021.113555 M14 1
34052677 10.1016/j.ejmech.2021.113555 HT-1080 1
34052677 10.1016/j.ejmech.2021.113555 MCF7 1
34052677 10.1016/j.ejmech.2021.113555 DNA (cytosine-5)-methyltransferase 1 1
34052677 10.1016/j.ejmech.2021.113555 DNA (cytosine-5)-methyltransferase 3A 1

Data from ChEMBL 36 via Core Engine