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Compound Detail

CHEMBL2442948

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C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)c(O)c4)c(=O)c3c2O)OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442948
Phase Preclinical
Structure Type MOL
InChI Key VBTMMYSERQFPPK-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
6.85
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.27
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 C30H32O6
MW 488.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 2.12

Activity Summary

IC50 1 meas. best 5.79
Ki 1 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 Ki 5.87 5.87 1360.0 1
Sialidase
CHEMBL5189
 IC50 5.79 5.79 1630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase Ki = 1360.0 nM 5.87 Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-meth... 24054487
Sialidase IC50 = 1630.0 nM 5.79 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