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

CHEMBL5282230

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=C2\CNC/C(=C\c3cc(OC)cc(OC)c3OC)C2=O)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5282230
Phase Preclinical
Structure Type MOL
InChI Key ZSRPKXDZAXPMGL-ZEELXFFVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.38
ALogP
8
HBA
1
HBD
84.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO7
MW 455.51
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.7 6.7 200.0 1
L1210
CHEMBL386
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 200.0 nM 6.7 Antiproliferative activity against mouse B16 cells assessed as cell growth inhib... 32172081
L1210 IC50 = 300.0 nM 6.52 Antiproliferative activity against mouse L1210 cells assessed as inhibition of c... 32172081

Literature References

PubMed DOI Target Context # Activities
32172081 10.1016/j.ejmech.2020.112177 B16 1
32172081 10.1016/j.ejmech.2020.112177 L1210 1

Data from ChEMBL 36 via Core Engine