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Compound Detail

CHEMBL1096407

CALOPOCARPIN
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CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)cc3O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096407
Name CALOPOCARPIN
Phase Preclinical
Structure Type MOL
InChI Key CYXCYFYWIZXENQ-JXFKEZNVSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.22
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O4
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 2.66

Activity Summary

IC50 2 meas. best 5.8
Ki 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 IC50 5.8 5.8 1570.0 1
Sialidase
CHEMBL5189
 Ki 5.68 5.68 2090.0 1
Sialidase
CHEMBL1075100
 IC50 5.12 5.12 7550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase IC50 = 1570.0 nM 5.8 Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-... 20363636
Sialidase Ki = 2090.0 nM 5.68 Noncompetitive inhibition of Clostridium perfringens neuraminidase 20363636
Sialidase IC50 = 7550.0 nM 5.12 Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA ... 20363636

Literature References

PubMed DOI Target Context # Activities
20363636 10.1016/j.bmc.2010.03.005 Sialidase 11
20363636 10.1016/j.bmc.2010.03.005 Vibrio cholerae 2

Data from ChEMBL 36 via Core Engine