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Compound Detail

CHEMBL209539

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[O-][n+]1nc(NCc2ccccc2)[n+]([O-])c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209539
Phase Preclinical
Structure Type MOL
InChI Key SHUNDHXFGRXJGJ-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
1.11
ALogP
4
HBA
1
HBD
78.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N4O2
MW 268.28
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.50

Activity Summary

IC50 11 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.72 5.72 1900.0 1
MOLT-4
CHEMBL614177
 IC50 5.66 5.46 2200.0 4
HL-60
CHEMBL383
 IC50 5.6 5.5 2500.0 4
HepG2
CHEMBL395
 IC50 5.09 5.09 8200.0 1
PC-3
CHEMBL390
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1900.0 nM 5.72 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 16777409
MOLT-4 IC50 = 2200.0 nM 5.66 Cytotoxicity against human Molt4 cells after 48 hrs by MTT assay 16777409
MOLT-4 IC50 = 2200.0 nM 5.66 Cytotoxicity against human Molt4 cells in hypoxia after 48 hrs 16777409
HL-60 IC50 = 2530.0 nM 5.6 Ratio of cytotoxicity against human HL60 cells in normoxia to hypoxia after 48 h... 16777409
HL-60 IC50 = 2500.0 nM 5.6 Cytotoxicity against human HL60 cells in hypoxia after 48 hrs 16777409
HL-60 IC50 = 2500.0 nM 5.6 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 16777409
MOLT-4 IC50 = 3680.0 nM 5.43 Ratio of cytotoxicity against human Molt4 cells in normoxia to hypoxia after 48 ... 16777409
HL-60 IC50 = 6300.0 nM 5.2 Cytotoxicity against human HL60 cells in normoxia after 48 hrs 16777409
MOLT-4 IC50 = 8100.0 nM 5.09 Cytotoxicity against human Molt4 cells in normoxia after 48 hrs 16777409
HepG2 IC50 = 8200.0 nM 5.09 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 16777409
PC-3 IC50 = 10700.0 nM 4.97 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 16777409

Literature References

PubMed DOI Target Context # Activities
16777409 10.1016/j.bmcl.2006.05.095 MOLT-4 7
28851503 10.1016/j.ejmech.2017.08.009 Unchecked 5
16777409 10.1016/j.bmcl.2006.05.095 HL-60 4
16777409 10.1016/j.bmcl.2006.05.095 PC-3 1
16777409 10.1016/j.bmcl.2006.05.095 HepG2 1
16777409 10.1016/j.bmcl.2006.05.095 K562 1

Data from ChEMBL 36 via Core Engine