Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5416478

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416478
Phase Preclinical
Structure Type MOL
InChI Key JVKPYNWCJWBPHL-CAOOACKPSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
1.67
ALogP
7
HBA
0
HBD
126.3
PSA (Ų)
0.25
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N4O6
MW 356.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

IC50 4 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 IC50 7.14 7.14 73.0 1
MCF7
CHEMBL387
 IC50 7.12 7.12 76.0 1
WI-38
CHEMBL614391
 IC50 6.65 6.65 226.0 1
HepG2
CHEMBL395
 IC50 6.56 6.56 277.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 IC50 = 73.0 nM 7.14 Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay 36921275
MCF7 IC50 = 76.0 nM 7.12 Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay 36921275
WI-38 IC50 = 226.0 nM 6.65 Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba... 36921275
HepG2 IC50 = 277.0 nM 6.56 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 WI-38 2
36921275 10.1021/acs.jmedchem.2c01408 MCF7 2
36921275 10.1021/acs.jmedchem.2c01408 ADMET 2
36921275 10.1021/acs.jmedchem.2c01408 Caco-2 1
36921275 10.1021/acs.jmedchem.2c01408 Unchecked 1
36921275 10.1021/acs.jmedchem.2c01408 HepG2 1

Data from ChEMBL 36 via Core Engine