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Compound Detail

CHEMBL1630857

GLYASPERIN C
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COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)cc1O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630857
Name GLYASPERIN C
Phase Preclinical
Structure Type MOL
InChI Key RCZMWVKBVFOCEE-ZDUSSCGKSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.04
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O5
MW 356.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 2.12

Activity Summary

EC50 4 meas. best 4.92
IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL1973
 IC50 6.75 6.75 177.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.92 4.85 12000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 177.0 nM 6.75 Inhibition of tyrosinase (unknown origin) using L-tyrosine as substrate assessed... 26841168
NON-PROTEIN TARGET EC50 = 12000.0 nM 4.92 Antiviral activity against KJ56-1 Bovine rotavirus G8P[7] infected in african gr... 20850329
NON-PROTEIN TARGET EC50 = 12100.0 nM 4.92 Antiviral activity against KJ56-1 Porcine rotavirus G5P[7] infected in african g... 20850329
NON-PROTEIN TARGET EC50 = 14700.0 nM 4.83 Antiviral activity against KJ56-1 Bovine rotavirus G8P[7] infected in african gr... 20850329
NON-PROTEIN TARGET EC50 = 18700.0 nM 4.73 Antiviral activity against KJ56-1 Porcine rotavirus G5P[7] infected in african g... 20850329

Literature References

PubMed DOI Target Context # Activities
20850329 10.1016/j.bmc.2010.07.073 NON-PROTEIN TARGET 10
20850329 10.1016/j.bmc.2010.07.073 Unchecked 4
20064716 10.1016/j.bmcl.2009.12.106 Unchecked 2
26841168 10.1021/acs.jnatprod.5b00877 Tyrosinase 2
20850329 10.1016/j.bmc.2010.07.073 ADMET 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1

Data from ChEMBL 36 via Core Engine