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

CHEMBL4291780

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(OC)c2c(=O)c(-c3ccc(OCC=C(C)C)c(OCC=C(C)C)c3)coc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291780
Phase Preclinical
Structure Type MOL
InChI Key RHXDATRKLOYVTC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
6.17
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H30O6
MW 450.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.80

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daoy
CHEMBL612519
 IC50 6.89 6.89 130.0 1
A-375
CHEMBL613859
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daoy IC50 = 130.0 nM 6.89 Antiproliferative activity against human DaOY cells assessed as reduction in cel... 32435392
A-375 IC50 = 400.0 nM 6.4 Antiproliferative activity against human A375 cells assessed as reduction in cel... 32435392

Literature References

PubMed DOI Target Context # Activities
32435392 10.1021/acsmedchemlett.9b00639 Zinc finger protein GLI1 7
30025349 10.1016/j.ejmech.2018.07.017 Medulloblastoma cell 5
32435392 10.1021/acsmedchemlett.9b00639 A-375 3
32435392 10.1021/acsmedchemlett.9b00639 Daoy 1

Data from ChEMBL 36 via Core Engine