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

CHEMBL133323

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
CC1CN1C1=CC(=O)c2c(c(CO)c(-c3ccccc3)n2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133323
Phase Preclinical
Structure Type MOL
InChI Key RQFCSAVLOHDQNB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.15
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O3
MW 322.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.50

Activity Summary

IC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.1 5.1 8000.0 1
BE
CHEMBL614798
 IC50 4.45 4.45 35440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 8000.0 nM 5.1 Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H460 cell line... 9822546
BE IC50 = 35440.0 nM 4.45 Chemosensitivity against DT-diaphorase deficient BEcell lines 10514277

Literature References

PubMed DOI Target Context # Activities
10514277 10.1021/jm991063z NAD(P)H dehydrogenase [quinone] 1 2
10514277 10.1021/jm991063z Unchecked 2
10514277 10.1021/jm991063z A549 1
10514277 10.1021/jm991063z HT-29 1
10514277 10.1021/jm991063z BE 1
9822546 10.1021/jm980328r NAD(P)H dehydrogenase [quinone] 1 1
9822546 10.1021/jm980328r NCI-H460 1
9822546 10.1021/jm980328r NCI-H596 1
9822546 10.1021/jm980328r Unchecked 1

Data from ChEMBL 36 via Core Engine