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

CHEMBL3291416

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
Cc1c(CNc2cccc(Cl)c2)oc2c1C(=O)C(=O)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291416
Phase Preclinical
Structure Type MOL
InChI Key UOBQVEQXBFHOIY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.8
MW (Da)
4.90
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.68
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 C20H14ClNO3
MW 351.79
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.32

Activity Summary

IC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.33 5.33 4700.0 1
NCI-H596
CHEMBL612256
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4700.0 nM 5.33 Cytotoxicity against NQO-1 rich human A549 cells assessed as inhibition of cell ... 24874653
NCI-H596 IC50 = 25000.0 nM 4.6 Cytotoxicity against NQO-1 deficient human NCI-H596 cells assessed as inhibition... 24874653

Literature References

PubMed DOI Target Context # Activities
24874653 10.1016/j.ejmech.2014.05.041 NAD(P)H dehydrogenase [quinone] 1 1
24874653 10.1016/j.ejmech.2014.05.041 A549 1
24874653 10.1016/j.ejmech.2014.05.041 NCI-H596 1
24874653 10.1016/j.ejmech.2014.05.041 ADMET 1
24874653 10.1016/j.ejmech.2014.05.041 No relevant target 1

Data from ChEMBL 36 via Core Engine