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

CHEMBL2332986

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
COc1cc2c(cc1N)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2332986
Phase Preclinical
Structure Type MOL
InChI Key NWBQSTLSGBGAKG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.05
ALogP
4
HBA
1
HBD
69.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO3
MW 253.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.26

Activity Summary

IC50 3 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J82
CHEMBL614586
 IC50 4.37 4.37 42900.0 1
AGS
CHEMBL613860
 IC50 4.31 4.31 48900.0 1
SK-MES-1
CHEMBL614923
 IC50 4.25 4.25 56800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J82 IC50 = 42900.0 nM 4.37 Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ... 23454511
AGS IC50 = 48900.0 nM 4.31 Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ... 23454511
SK-MES-1 IC50 = 56800.0 nM 4.25 Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs ... 23454511

Literature References

PubMed DOI Target Context # Activities
23454511 10.1016/j.ejmech.2013.01.049 HL-60 1
23454511 10.1016/j.ejmech.2013.01.049 MRC5 1
23454511 10.1016/j.ejmech.2013.01.049 SK-MES-1 1
23454511 10.1016/j.ejmech.2013.01.049 AGS 1
23454511 10.1016/j.ejmech.2013.01.049 J82 1

Data from ChEMBL 36 via Core Engine