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Compound Detail

CHEMBL5418979

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COc1ccc(C(=O)CN2C(=O)CN(/N=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418979
Phase Preclinical
Structure Type MOL
InChI Key OBKDFPOQHSPAON-QGMBQPNBSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

386.3
MW (Da)
1.68
ALogP
8
HBA
0
HBD
135.6
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O7
MW 386.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

IC50 5 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.06 7.06 87.0 1
Caco-2
CHEMBL614058
 IC50 6.98 6.98 105.0 1
WI-38
CHEMBL614391
 IC50 6.85 6.85 140.0 1
HepG2
CHEMBL395
 IC50 6.83 6.83 149.0 1
MCF7
CHEMBL387
 IC50 6.7 6.7 198.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 87.0 nM 7.06 Anticancer activity against human HeLa cells incubated for 72 hrs by MTT assay 36921275
Caco-2 IC50 = 105.0 nM 6.98 Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay 36921275
WI-38 IC50 = 140.0 nM 6.85 Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba... 36921275
HepG2 IC50 = 149.0 nM 6.83 Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay 36921275
MCF7 IC50 = 198.0 nM 6.7 Anticancer activity against human MCF7 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 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