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

CHEMBL493725

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
CNc1nc(N(C)c2ccc(OC)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493725
Phase Preclinical
Structure Type MOL
InChI Key SDCOQCRGBSAZGF-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.45
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O
MW 294.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.98

Activity Summary

EC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 8.3 8.3 5.0 1
T47D
CHEMBL614361
 EC50 8.1 8.1 8.0 2
HCT-116
CHEMBL394
 EC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 5.0 nM 8.3 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653
T47D EC50 = 8.0 nM 8.1 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
T47D EC50 = 8.0 nM 8.1 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
HCT-116 EC50 = 9.0 nM 8.05 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653

Literature References

PubMed DOI Target Context # Activities
19296653 10.1021/jm801315b T47D 1
19296653 10.1021/jm801315b HCT-116 1
19296653 10.1021/jm801315b SNU-398 1

Data from ChEMBL 36 via Core Engine