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Compound Detail

CHEMBL498725

GLYASPERIN H
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COc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498725
Name GLYASPERIN H
Phase Preclinical
Structure Type MOL
InChI Key KCINTAABQWLKML-AWEZNQCLSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.31
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H24O5
MW 368.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.33

Activity Summary

IC50 7 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 4.85 4.45 14200.0 2
Leishmania major
CHEMBL612879
 IC50 4.62 4.62 23700.0 1
Leishmania donovani
CHEMBL367
 IC50 4.6 4.355 25300.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.48 4.48 33300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 14200.0 nM 4.85 Antileishmanial activity against Leishmania infantum D.SCH promastigotes after 9... 12502308
Leishmania major IC50 = 23700.0 nM 4.62 Antileishmanial activity against Leishmania major LV39 promastigotes after 96 hr... 12502308
Leishmania donovani IC50 = 25300.0 nM 4.6 Antileishmanial activity against Leishmania donovani LV9 promastigotes after 96 ... 12502308
Plasmodium falciparum IC50 = 33300.0 nM 4.48 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 12502308
Leishmania donovani IC50 = 77000.0 nM 4.11 Antileishmanial activity against Leishmania donovani LV9 amastigotes infected in... 12502308
Leishmania infantum IC50 = 89000.0 nM 4.05 Antileishmanial activity against Leishmania infantum D.SCH amastigotes infected ... 12502308

Literature References

PubMed DOI Target Context # Activities
12502308 10.1021/np020244s Leishmania infantum 2
12502308 10.1021/np020244s Leishmania donovani 2
12502308 10.1021/np020244s ADMET 2
12502308 10.1021/np020244s Leishmania major 1
12502308 10.1021/np020244s Plasmodium falciparum 1
12502308 10.1021/np020244s RAW264.7 1

Data from ChEMBL 36 via Core Engine