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Compound Detail

CHEMBL242128

PTEROCARPIN
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COc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242128
Name PTEROCARPIN
Phase Preclinical
Structure Type MOL
InChI Key YLZYAUCOYZKLMA-SJCJKPOMSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.03
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H14O5
MW 298.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.58

Activity Summary

IC50 1 meas. best 5.85
Ki 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 Ki 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of Clostridium perfringens neuraminidase 18938076
Unchecked Ki = 1700.0 nM 5.77 Inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot 18938076

Literature References

PubMed DOI Target Context # Activities
17158054 10.1016/j.bmc.2006.09.024 U-937 3
18938076 10.1016/j.bmcl.2008.10.033 Unchecked 2
17374486 10.1016/j.bmc.2007.03.011 Sodium/glucose cotransporter 1 1
17374486 10.1016/j.bmc.2007.03.011 Sodium/glucose cotransporter 2 1

Data from ChEMBL 36 via Core Engine