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Compound Detail

CHEMBL2442950

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CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(CC=C(C)C)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442950
Phase Preclinical
Structure Type MOL
InChI Key RWGZXUWGOARVDQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.30
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O6
MW 422.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.93

Activity Summary

IC50 1 meas. best 5.11
Ki 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 IC50 5.11 5.11 7850.0 1
Sialidase
CHEMBL5189
 Ki 5.11 5.11 7860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase IC50 = 7850.0 nM 5.11 Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-a... 24054487
Sialidase Ki = 7860.0 nM 5.11 Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-meth... 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