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

CHEMBL229680

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
O=C1C(=O)c2c(nc3ncccn23)-c2ncccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229680
Phase Preclinical
Structure Type MOL
InChI Key ANQNFFOSXIYUIE-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

250.2
MW (Da)
1.17
ALogP
6
HBA
0
HBD
77.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H6N4O2
MW 250.22
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.76

Activity Summary

IC50 5 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.57 7.57 27.0 1
XF498
CHEMBL613533
 IC50 6.86 6.86 137.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.86 6.86 139.0 1
A549
CHEMBL392
 IC50 6.8 6.8 160.0 1
HCT-15
CHEMBL612263
 IC50 6.52 6.52 301.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 27.0 nM 7.57 Anticancer activity against human SKOV3 cells after 48 hrs by SRB assay 17070967
SK-MEL-2 IC50 = 139.0 nM 6.86 Anticancer activity against human SK-MEL-2 cells after 48 hrs by SRB assay 17070967
XF498 IC50 = 137.0 nM 6.86 Anticancer activity against human XF498 cells after 48 hrs by SRB assay 17070967
A549 IC50 = 160.0 nM 6.8 Anticancer activity against human A549 cells after 48 hrs by SRB assay 17070967
HCT-15 IC50 = 301.0 nM 6.52 Anticancer activity against human HCT15 cells after 48 hrs by SRB assay 17070967

Literature References

PubMed DOI Target Context # Activities
17070967 10.1016/j.ejmech.2006.09.007 A549 1
17070967 10.1016/j.ejmech.2006.09.007 SK-OV-3 1
17070967 10.1016/j.ejmech.2006.09.007 SK-MEL-2 1
17070967 10.1016/j.ejmech.2006.09.007 XF498 1
17070967 10.1016/j.ejmech.2006.09.007 HCT-15 1

Data from ChEMBL 36 via Core Engine