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Compound Detail

CHEMBL5189439

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O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])c3ccnc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189439
Phase Preclinical
Structure Type MOL
InChI Key KBNGTXUTMQNQBO-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

321.2
MW (Da)
3.26
ALogP
6
HBA
0
HBD
116.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H7N3O5
MW 321.25
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.37

Activity Summary

IC50 5 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 5.7 5.7 2000.0 1
HepG2
CHEMBL395
 IC50 5.66 5.66 2200.0 1
MGC-803
CHEMBL3706566
 IC50 5.64 5.64 2300.0 1
SK-OV-3
CHEMBL614925
 IC50 4.8 4.8 16000.0 1
WI-38
CHEMBL614391
 IC50 4.69 4.69 20400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human T24 cells assessed as cell growth inhib... 35092899
HepG2 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 35092899
MGC-803 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 35092899
SK-OV-3 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... 35092899
WI-38 IC50 = 20400.0 nM 4.69 Antiproliferative activity against human WI-38 cells assessed as cell growth inh... 35092899

Literature References

PubMed DOI Target Context # Activities
35092899 10.1016/j.ejmech.2022.114141 T-24 51
35092899 10.1016/j.ejmech.2022.114141 Unchecked 8
35092899 10.1016/j.ejmech.2022.114141 ADMET 6
35092899 10.1016/j.ejmech.2022.114141 WI-38 3
35092899 10.1016/j.ejmech.2022.114141 HepG2 1
35092899 10.1016/j.ejmech.2022.114141 MGC-803 1
35092899 10.1016/j.ejmech.2022.114141 SK-OV-3 1

Data from ChEMBL 36 via Core Engine