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Compound Detail

CHEMBL5402001

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C#CCN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402001
Phase Preclinical
Structure Type MOL
InChI Key VXRJPNGMRGUPMA-WUXMJOGZSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

276.2
MW (Da)
0.42
ALogP
6
HBA
0
HBD
109.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8N4O5
MW 276.21
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.77

Activity Summary

IC50 13 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.05 7.05 89.0 1
Caco-2
CHEMBL614058
 IC50 7.0 5.525 99.0 2
MCF7
CHEMBL387
 IC50 6.96 6.96 111.0 1
HeLa
CHEMBL399
 IC50 6.58 6.58 265.0 1
WI-38
CHEMBL614391
 IC50 6.51 6.51 306.0 1
Leishmania donovani
CHEMBL367
 IC50 6.41 5.965 390.0 2
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 IC50 6.23 6.23 590.0 1
HEK293
CHEMBL614818
 IC50 4.05 4.05 88490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 89.0 nM 7.05 Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay 36921275
Caco-2 IC50 = 99.0 nM 7.0 Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay 36921275
MCF7 IC50 = 111.0 nM 6.96 Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay 36921275
HeLa IC50 = 265.0 nM 6.58 Anticancer activity against human HeLa cells incubated for 72 hrs by MTT assay 36921275
WI-38 IC50 = 306.0 nM 6.51 Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba... 36921275
Leishmania donovani IC50 = 390.0 nM 6.41 Antileishmanial activity against Leishmania donovani amastigotes 37976706
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 590.0 nM 6.23 Inhibition of human recombinant MDM2/p53 interaction measured after 10 mins by E... 36921275
Leishmania donovani IC50 = 3030.0 nM 5.52 Antileishmanial activity against Leishmania donovani amastigotes assessed as par... 37976706
Caco-2 IC50 = 89000.0 nM 4.05 Anticancer activity against human Caco-2 cells incubated for 24 hrs by MTT assay 36921275
HEK293 IC50 = 88490.0 nM 4.05 Cytotoxicity against HEK293 cells assessed as reduction in cell viability incuba... 37976706

Literature References

PubMed DOI Target Context # Activities
36921275 10.1021/acs.jmedchem.2c01408 MCF7 26
36921275 10.1021/acs.jmedchem.2c01408 HepG2 24
36921275 10.1021/acs.jmedchem.2c01408 Caco-2 21
36921275 10.1021/acs.jmedchem.2c01408 HeLa 20
36921275 10.1021/acs.jmedchem.2c01408 dsDNA 7
36921275 10.1021/acs.jmedchem.2c01408 ADMET 3
36921275 10.1021/acs.jmedchem.2c01408 WI-38 2
36921275 10.1021/acs.jmedchem.2c01408 Unchecked 2
36921275 10.1021/acs.jmedchem.2c01408 Calf thymus DNA 2
36921275 10.1021/acs.jmedchem.2c01408 Tumour suppressor p53/oncoprotein Mdm2 2
37976706 10.1016/j.ejmech.2023.115927 Leishmania donovani 2
36921275 10.1021/acs.jmedchem.2c01408 MDA-MB-231 1
36921275 10.1021/acs.jmedchem.2c01408 UMUC3 1
37976706 10.1016/j.ejmech.2023.115927 HEK293 1

Data from ChEMBL 36 via Core Engine