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

CHEMBL2442951

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
CC(C)=CCc1c(-c2coc3cc(O)cc(O)c3c2=O)cc2c(c1O)OC(C)(C)C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442951
Phase Preclinical
Structure Type MOL
InChI Key MXRSYAGBZPTIHM-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.27
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H24O6
MW 420.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 2.63

Activity Summary

IC50 1 meas. best 4.25
Ki 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 Ki 4.28 4.28 53020.0 1
Sialidase
CHEMBL5189
 IC50 4.25 4.25 56800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase Ki = 53020.0 nM 4.28 Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-meth... 24054487
Sialidase IC50 = 56800.0 nM 4.25 Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-a... 24054487

Literature References

PubMed DOI Target Context # Activities
24054487 10.1016/j.bmc.2013.08.049 Sialidase 3

Data from ChEMBL 36 via Core Engine