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

CHEMBL492724

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
COc1ccc(N(C)c2nc(CCl)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492724
Phase Preclinical
Structure Type MOL
InChI Key HADKEDUVFJBONA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.8
MW (Da)
4.15
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.68
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 C17H16ClN3O
MW 313.79
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.09

Activity Summary

EC50 4 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 7.32 7.32 48.0 1
T47D
CHEMBL614361
 EC50 7.32 6.5833 48.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 48.0 nM 7.32 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
HCT-116 EC50 = 48.0 nM 7.32 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653
T47D EC50 = 543.0 nM 6.26 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
T47D EC50 = 679.0 nM 6.17 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -

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