Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3621989

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621989
Phase Preclinical
Structure Type MOL
InChI Key KYLCMFUFMXUFFW-XCVCLJGOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.07
ALogP
4
HBA
1
HBD
86.2
PSA (Ų)
0.30
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 C15H12N2O3
MW 268.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.76 5.76 1750.0 1
HCT-116
CHEMBL394
 IC50 4.96 4.96 10960.0 1
PBMC
CHEMBL613107
 IC50 4.86 4.86 13830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1750.0 nM 5.76 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay -
HCT-116 IC50 = 10960.0 nM 4.96 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay -
PBMC IC50 = 13830.0 nM 4.86 Cytotoxicity against human PBMC cells after 72 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00371C PBMC 3
- 10.1039/C4MD00371C HCT-116 2
- 10.1039/C4MD00371C OVCAR-8 2
- 10.1039/C4MD00371C HL-60 1
- 10.1039/C4MD00371C SF-295 1

Data from ChEMBL 36 via Core Engine