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

CHEMBL4531120

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)c2cc(=O)oc3ccccc23)cc1OC(=O)CC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4531120
Phase Preclinical
Structure Type MOL
InChI Key WQKYFRHXMYUFMF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.91
ALogP
6
HBA
0
HBD
69.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO5
MW 395.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.35 7.35 44.4 1
SK-OV-3
CHEMBL614925
 IC50 7.22 7.22 60.1 1
HepG2
CHEMBL395
 IC50 7.14 7.14 72.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 44.4 nM 7.35 Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay 27213819
SK-OV-3 IC50 = 60.1 nM 7.22 Antiproliferative activity against human SKOV3 cells after 24 hrs by MTT assay 27213819
HepG2 IC50 = 72.4 nM 7.14 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 27213819

Literature References

PubMed DOI Target Context # Activities
27213819 10.1021/acs.jmedchem.6b00158 SK-OV-3 1
27213819 10.1021/acs.jmedchem.6b00158 HCT-116 1
27213819 10.1021/acs.jmedchem.6b00158 HepG2 1
27213819 10.1021/acs.jmedchem.6b00158 No relevant target 1

Data from ChEMBL 36 via Core Engine