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Compound Detail

CHEMBL5433427

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O=C(CN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433427
Phase Preclinical
Structure Type MOL
InChI Key XLRHTMJGNJWXEZ-CNHKJKLMSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

435.2
MW (Da)
2.43
ALogP
7
HBA
0
HBD
126.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11BrN4O6
MW 435.19
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.51

Activity Summary

IC50 5 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 IC50 7.11 7.11 78.0 1
HeLa
CHEMBL399
 IC50 7.01 7.01 97.0 1
MCF7
CHEMBL387
 IC50 6.98 6.98 105.0 1
WI-38
CHEMBL614391
 IC50 6.62 6.62 240.0 1
HepG2
CHEMBL395
 IC50 6.54 6.54 289.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 IC50 = 78.0 nM 7.11 Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay 36921275
HeLa IC50 = 97.0 nM 7.01 Anticancer activity against human HeLa cells incubated for 72 hrs by MTT assay 36921275
MCF7 IC50 = 105.0 nM 6.98 Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay 36921275
WI-38 IC50 = 240.0 nM 6.62 Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba... 36921275
HepG2 IC50 = 289.0 nM 6.54 Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay 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 Caco-2 1
36921275 10.1021/acs.jmedchem.2c01408 Unchecked 1
36921275 10.1021/acs.jmedchem.2c01408 HeLa 1
36921275 10.1021/acs.jmedchem.2c01408 HepG2 1

Data from ChEMBL 36 via Core Engine