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

CHEMBL1956460

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
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCC#Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956460
Phase Preclinical
Structure Type MOL
InChI Key MZFSUPRVDZECMJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
6.22
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32O5
MW 496.60
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.29

Activity Summary

IC50 3 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.55 4.55 28000.0 1
COLO 205
CHEMBL614561
 IC50 4.52 4.52 30000.0 1
IMR-32
CHEMBL614585
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 28000.0 nM 4.55 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 22365759
COLO 205 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human COLO205 cells after 24 hrs by MTT assay 22365759
IMR-32 IC50 = 35000.0 nM 4.46 Antiproliferative activity against human IMR32 cells after 24 hrs by MTT assay 22365759

Literature References

PubMed DOI Target Context # Activities
22365759 10.1016/j.bmcl.2012.01.126 K562 1
22365759 10.1016/j.bmcl.2012.01.126 COLO 205 1
22365759 10.1016/j.bmcl.2012.01.126 IMR-32 1

Data from ChEMBL 36 via Core Engine