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Compound Detail

CHEMBL5426678

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O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1Cc1cn(-c2ccccc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426678
Phase Preclinical
Structure Type MOL
InChI Key KHTLTFRULFSEPL-QGMBQPNBSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

395.3
MW (Da)
1.57
ALogP
9
HBA
0
HBD
140.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N7O5
MW 395.33
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.02

Activity Summary

IC50 5 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.08 7.08 84.0 1
HepG2
CHEMBL395
 IC50 6.98 6.98 104.0 1
MCF7
CHEMBL387
 IC50 6.89 6.89 128.0 1
Caco-2
CHEMBL614058
 IC50 6.84 6.84 144.0 1
WI-38
CHEMBL614391
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 84.0 nM 7.08 Anticancer activity against human HeLa cells incubated for 72 hrs by MTT assay 36921275
HepG2 IC50 = 104.0 nM 6.98 Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay 36921275
MCF7 IC50 = 128.0 nM 6.89 Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay 36921275
Caco-2 IC50 = 144.0 nM 6.84 Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay 36921275
WI-38 IC50 = 220.0 nM 6.66 Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba... 36921275

Literature References

PubMed DOI Target Context # Activities
36921275 10.1021/acs.jmedchem.2c01408 ADMET 3
36921275 10.1021/acs.jmedchem.2c01408 WI-38 2
36921275 10.1021/acs.jmedchem.2c01408 MCF7 2
36921275 10.1021/acs.jmedchem.2c01408 HepG2 2
36921275 10.1021/acs.jmedchem.2c01408 Caco-2 1
36921275 10.1021/acs.jmedchem.2c01408 Unchecked 1
36921275 10.1021/acs.jmedchem.2c01408 HeLa 1

Data from ChEMBL 36 via Core Engine