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

CHEMBL254446

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
COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccn(C)c32)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254446
Phase Preclinical
Structure Type MOL
InChI Key SNKICQQKZKOWSH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.3
MW (Da)
4.18
ALogP
6
HBA
1
HBD
82.4
PSA (Ų)
0.66
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 C21H18BrN3O3
MW 440.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.51

Activity Summary

EC50 3 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-398
CHEMBL614454
 EC50 6.89 6.89 130.0 1
T47D
CHEMBL614361
 EC50 6.82 6.82 150.0 1
HCT-116
CHEMBL394
 EC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-398 EC50 = 130.0 nM 6.89 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 18197614
T47D EC50 = 150.0 nM 6.82 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 18197614
HCT-116 EC50 = 170.0 nM 6.77 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 18197614

Literature References

PubMed DOI Target Context # Activities
18197614 10.1021/jm7010657 T47D 1
18197614 10.1021/jm7010657 HCT-116 1
18197614 10.1021/jm7010657 SNU-398 1

Data from ChEMBL 36 via Core Engine