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Compound Detail

CHEMBL380033

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O=[N+]([O-])c1ccc(CNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380033
Phase Preclinical
Structure Type MOL
InChI Key NUSRCXOMPFCYCG-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

313.3
MW (Da)
1.02
ALogP
6
HBA
1
HBD
121.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N5O4
MW 313.27
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.87

Activity Summary

IC50 11 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.1 5.675 800.0 4
HL-60
CHEMBL383
 IC50 5.85 5.5725 1400.0 4
K562
CHEMBL385
 IC50 5.51 5.51 3100.0 1
PC-3
CHEMBL390
 IC50 5.13 5.13 7400.0 1
HepG2
CHEMBL395
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 800.0 nM 6.1 Cytotoxicity against human Molt4 cells in hypoxia after 48 hrs 16777409
MOLT-4 IC50 = 800.0 nM 6.1 Cytotoxicity against human Molt4 cells after 48 hrs by MTT assay 16777409
HL-60 IC50 = 1400.0 nM 5.85 Cytotoxicity against human HL60 cells in hypoxia after 48 hrs 16777409
HL-60 IC50 = 1400.0 nM 5.85 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 16777409
K562 IC50 = 3100.0 nM 5.51 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 16777409
HL-60 IC50 = 4290.0 nM 5.37 Ratio of cytotoxicity against human HL60 cells in normoxia to hypoxia after 48 h... 16777409
MOLT-4 IC50 = 5000.0 nM 5.3 Cytotoxicity against human Molt4 cells in normoxia after 48 hrs 16777409
HL-60 IC50 = 6000.0 nM 5.22 Cytotoxicity against human HL60 cells in normoxia after 48 hrs 16777409
MOLT-4 IC50 = 6250.0 nM 5.2 Ratio of cytotoxicity against human Molt4 cells in normoxia to hypoxia after 48 ... 16777409
PC-3 IC50 = 7400.0 nM 5.13 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 16777409
HepG2 IC50 = 7700.0 nM 5.11 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 16777409

Literature References

PubMed DOI Target Context # Activities
16777409 10.1016/j.bmcl.2006.05.095 HL-60 4
16777409 10.1016/j.bmcl.2006.05.095 MOLT-4 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