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Compound Detail

CHEMBL4451297

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O=[N+]([O-])c1ccccc1-n1cc(-c2cccc(Nc3ncnc4ccccc34)c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451297
Phase Preclinical
Structure Type MOL
InChI Key JVSGGOOHXMHIJV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
4.53
ALogP
8
HBA
1
HBD
111.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15N7O2
MW 409.41
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.89

Activity Summary

IC50 3 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.33 5.33 4640.0 1
SK-LU-1
CHEMBL614913
 IC50 5.32 5.32 4760.0 1
KB
CHEMBL398
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 4640.0 nM 5.33 Cytotoxicity against human HepG2 cells after 3 days by MTT assay 30337229
SK-LU-1 IC50 = 4760.0 nM 5.32 Cytotoxicity against human SK-LU-1 cells after 3 days by MTT assay 30337229
KB IC50 = 5500.0 nM 5.26 Cytotoxicity against human KB cells after 3 days by MTT assay 30337229

Literature References

PubMed DOI Target Context # Activities
30337229 10.1016/j.bmcl.2018.10.016 KB 3
30337229 10.1016/j.bmcl.2018.10.016 HepG2 3
30337229 10.1016/j.bmcl.2018.10.016 SK-LU-1 3

Data from ChEMBL 36 via Core Engine