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Compound Detail

CHEMBL211782

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COc1ccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211782
Phase Preclinical
Structure Type MOL
InChI Key PDGGIKISRFLNDJ-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
1.25
ALogP
5
HBA
1
HBD
88.0
PSA (Ų)
0.58
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 C14H12N4O3
MW 284.28
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.52

Activity Summary

IC50 11 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.22 5.695 600.0 4
HL-60
CHEMBL383
 IC50 6.05 5.5975 900.0 4
K562
CHEMBL385
 IC50 5.54 5.54 2900.0 1
HepG2
CHEMBL395
 IC50 5.0 5.0 10100.0 1
PC-3
CHEMBL390
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 600.0 nM 6.22 Cytotoxicity against human Molt4 cells in hypoxia after 48 hrs 16777409
MOLT-4 IC50 = 600.0 nM 6.22 Cytotoxicity against human Molt4 cells after 48 hrs by MTT assay 16777409
HL-60 IC50 = 900.0 nM 6.05 Cytotoxicity against human HL60 cells in hypoxia after 48 hrs 16777409
HL-60 IC50 = 900.0 nM 6.05 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 16777409
K562 IC50 = 2900.0 nM 5.54 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 16777409
MOLT-4 IC50 = 5200.0 nM 5.28 Cytotoxicity against human Molt4 cells in normoxia after 48 hrs 16777409
HL-60 IC50 = 6800.0 nM 5.17 Cytotoxicity against human HL60 cells in normoxia after 48 hrs 16777409
HL-60 IC50 = 7560.0 nM 5.12 Ratio of cytotoxicity against human HL60 cells in normoxia to hypoxia after 48 h... 16777409
MOLT-4 IC50 = 8670.0 nM 5.06 Ratio of cytotoxicity against human Molt4 cells in normoxia to hypoxia after 48 ... 16777409
HepG2 IC50 = 10100.0 nM 5.0 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 16777409
PC-3 IC50 = 12000.0 nM 4.92 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
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