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Compound Detail

CHEMBL5414232

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O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414232
Phase Preclinical
Structure Type MOL
InChI Key YKXSCSYBLAMCJL-LZYBPNLTSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
1.99
ALogP
6
HBA
0
HBD
109.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N4O5
MW 328.28
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.49

Activity Summary

IC50 5 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.95 6.95 113.0 1
HepG2
CHEMBL395
 IC50 6.92 6.92 120.0 1
HeLa
CHEMBL399
 IC50 6.89 6.89 129.0 1
Caco-2
CHEMBL614058
 IC50 6.74 6.74 182.0 1
WI-38
CHEMBL614391
 IC50 6.67 6.67 216.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 113.0 nM 6.95 Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay 36921275
HepG2 IC50 = 120.0 nM 6.92 Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay 36921275
HeLa IC50 = 129.0 nM 6.89 Anticancer activity against human HeLa cells incubated for 72 hrs by MTT assay 36921275
Caco-2 IC50 = 182.0 nM 6.74 Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay 36921275
WI-38 IC50 = 216.0 nM 6.67 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