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

CHEMBL151912

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
CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151912
Phase Preclinical
Structure Type MOL
InChI Key LFQCJSBXBZRMTN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
2.75
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.50
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 C21H16F2N2O4
MW 398.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.57

Activity Summary

IC50 4 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-427
CHEMBL614515
 IC50 10.0 10.0 0.1 2
K562
CHEMBL385
 IC50 7.18 7.18 66.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-427 IC50 = 0.1 nM 10.0 Antiproliferative activity measured against A427 human lung carcinoma 9876111
A-427 IC50 = 0.1 nM 10.0 Cytotoxicity against human A427 cells by WST assay 23578545
K562 IC50 = 66.0 nM 7.18 Antiproliferative activity measured against K562adr leukemia cells. 9876111

Literature References

PubMed DOI Target Context # Activities
9876111 10.1021/jm980400l HT-29 3
9876111 10.1021/jm980400l DNA topoisomerase 1 1
9876111 10.1021/jm980400l A-427 1
9876111 10.1021/jm980400l PC-3 1
9876111 10.1021/jm980400l K562 1
23578545 10.1016/j.ejmech.2013.01.058 A-427 1

Data from ChEMBL 36 via Core Engine