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Compound Detail

CHEMBL3322103

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O=c1ccc2cc(OCc3cc(-c4ccc([N+](=O)[O-])cc4)no3)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322103
Phase Preclinical
Structure Type MOL
InChI Key IUNILKMLRZQDJO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
3.94
ALogP
7
HBA
0
HBD
108.6
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 C19H12N2O6
MW 364.31
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.22

Activity Summary

IC50 3 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.38 4.315 42200.0 2
COLO 205
CHEMBL614561
 IC50 4.32 4.32 47780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 42200.0 nM 4.38 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 25088398
COLO 205 IC50 = 47780.0 nM 4.32 Cytotoxicity against human COLO205 cells after 48 hrs by MTT assay 25088398
NON-PROTEIN TARGET IC50 = 55800.0 nM 4.25 Cytotoxicity against human HL60 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