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Compound Detail

CHEMBL2442949

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C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)cc4)c(=O)c3c2O)OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442949
Phase Preclinical
Structure Type MOL
InChI Key RREXXCHIBJFPKH-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
7.15
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.39
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 C30H32O5
MW 472.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 2.04

Activity Summary

IC50 1 meas. best 5.1
Ki 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 Ki 5.14 5.14 7270.0 1
Sialidase
CHEMBL5189
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase Ki = 7270.0 nM 5.14 Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-meth... 24054487
Sialidase IC50 = 7900.0 nM 5.1 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