Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1098413

DEMETHYLMEDICARPIN
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Oc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098413
Name DEMETHYLMEDICARPIN
Phase Preclinical
Structure Type MOL
InChI Key ODMIEGVTNZNSLD-WFASDCNBSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
2.71
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O4
MW 256.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 2.01

Activity Summary

IC50 2 meas. best 5.19
Ki 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 Ki 5.42 5.42 3830.0 1
Sialidase
CHEMBL5189
 IC50 5.19 5.19 6390.0 1
Sialidase
CHEMBL1075100
 IC50 4.53 4.53 29540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase Ki = 3830.0 nM 5.42 Noncompetitive inhibition of Clostridium perfringens neuraminidase 20363636
Sialidase IC50 = 6390.0 nM 5.19 Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-... 20363636
Sialidase IC50 = 29540.0 nM 4.53 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

Data from ChEMBL 36 via Core Engine