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

CHEMBL495912

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(C(=O)c2ccc(N(C)C)c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495912
Phase Preclinical
Structure Type MOL
InChI Key MTZPROWDJFNYRC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.16
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO4
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.33

Activity Summary

EC50 3 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.38 6.38 420.0 1
SNU-398
CHEMBL614454
 EC50 6.24 6.24 570.0 1
HCT-116
CHEMBL394
 EC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 420.0 nM 6.38 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18849165
SNU-398 EC50 = 570.0 nM 6.24 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18849165
HCT-116 EC50 = 1200.0 nM 5.92 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18849165

Literature References

PubMed DOI Target Context # Activities
18849165 10.1016/j.bmcl.2008.09.088 T47D 1
18849165 10.1016/j.bmcl.2008.09.088 HCT-116 1
18849165 10.1016/j.bmcl.2008.09.088 SNU-398 1

Data from ChEMBL 36 via Core Engine