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

CHEMBL1088928

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
COc1ccccc1/C=C/c1nc(Cl)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088928
Phase Preclinical
Structure Type MOL
InChI Key XHTKLMUXNJEALE-ZHACJKMWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

296.8
MW (Da)
4.46
ALogP
3
HBA
0
HBD
35.0
PSA (Ų)
0.67
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 C17H13ClN2O
MW 296.76
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 6.24 6.24 580.0 1
HCT-116
CHEMBL394
 IC50 5.03 5.03 9400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 580.0 nM 6.24 Cytotoxicity against human SK-N-MC cells after 72 hrs by MTT assay 20303768
HCT-116 IC50 = 9400.0 nM 5.03 Cytotoxicity against human HCT116 cells after 24 to 96 hrs by MTS assay 20303768

Literature References

PubMed DOI Target Context # Activities
20303768 10.1016/j.bmc.2010.02.025 HCT-116 5
20303768 10.1016/j.bmc.2010.02.025 SK-N-MC 2
20303768 10.1016/j.bmc.2010.02.025 No relevant target 1
20303768 10.1016/j.bmc.2010.02.025 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine