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Compound Detail

CHEMBL3322149

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O=c1ccc2cc(OCc3cn(-c4cccc([N+](=O)[O-])c4)nn3)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322149
Phase Preclinical
Structure Type MOL
InChI Key JUWQXLXNRGKUMT-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
2.86
ALogP
8
HBA
0
HBD
113.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12N4O5
MW 364.32
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.63

Activity Summary

IC50 4 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.69 4.5233 20500.0 3
COLO 205
CHEMBL614561
 IC50 4.44 4.44 36600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 20500.0 nM 4.69 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 25088398
NON-PROTEIN TARGET IC50 = 26900.0 nM 4.57 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 25088398
COLO 205 IC50 = 36600.0 nM 4.44 Cytotoxicity against human COLO205 cells after 48 hrs by MTT assay 25088398
NON-PROTEIN TARGET IC50 = 49300.0 nM 4.31 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 25088398

Literature References

PubMed DOI Target Context # Activities
25088398 10.1016/j.bmcl.2014.07.031 NON-PROTEIN TARGET 3
25088398 10.1016/j.bmcl.2014.07.031 COLO 205 1
25088398 10.1016/j.bmcl.2014.07.031 A549 1

Data from ChEMBL 36 via Core Engine