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Compound Detail

CHEMBL5276042

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O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1ccc(Nc2ccncc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276042
Phase Preclinical
Structure Type MOL
InChI Key BIOWHBFPQZDGRB-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
6.37
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21N5O
MW 431.50
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.09

Activity Summary

IC50 11 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.85 6.85 140.0 1
HL-60
CHEMBL383
 IC50 6.7 6.7 200.0 1
M14
CHEMBL614317
 IC50 6.3 6.3 500.0 1
HT-1080
CHEMBL614580
 IC50 6.3 6.3 500.0 1
DNA (cytosine-5)-methyltransferase 3A
CHEMBL1992
 IC50 6.05 5.635 900.0 2
KG-1
CHEMBL612264
 IC50 6.02 6.02 960.0 1
HCT-116
CHEMBL394
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.39 5.39 4100.0 1
NCI-H1299
CHEMBL612255
 IC50 4.83 4.83 14700.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 140.0 nM 6.85 Antiproliferative activity against human HeLa cells assessed as reduction cell v... 34052677
HL-60 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HL-60 cells assessed as reduction cell ... 34052677
M14 IC50 = 500.0 nM 6.3 Antiproliferative activity against human M14 cells assessed as reduction cell vi... 34052677
HT-1080 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HT-1080 cells assessed as reduction cel... 34052677
DNA (cytosine-5)-methyltransferase 3A IC50 = 900.0 nM 6.05 Inhibition of DNMT3A (unknown origin) 34052677
KG-1 IC50 = 960.0 nM 6.02 Antiproliferative activity against human KG-1 cells 34052677
HCT-116 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HCT-116 cells assessed as reduction cel... 34052677
MCF7 IC50 = 4100.0 nM 5.39 Antiproliferative activity against human MCF7 cells assessed as reduction cell v... 34052677
DNA (cytosine-5)-methyltransferase 3A IC50 = 6000.0 nM 5.22 Inhibition of C-terminal biotin-labelled human DNMT3A by multilabel plate reader... 34052677
NCI-H1299 IC50 = 14700.0 nM 4.83 Antiproliferative activity against human NCI-H1299 cells assessed as reduction c... 34052677
DNA (cytosine-5)-methyltransferase 1 IC50 = 23000.0 nM 4.64 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 DNA (cytosine-5)-methyltransferase 3A 2
34052677 10.1016/j.ejmech.2021.113555 KG-1 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

Data from ChEMBL 36 via Core Engine