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Compound Detail

CHEMBL4529433

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COc1cc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2COC(=O)CC(C)C)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529433
Phase Preclinical
Structure Type MOL
InChI Key PHOKYTQYMWTTST-VGSWGCGISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.03
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H26O7
MW 414.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.53

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma congolense
CHEMBL4296607
 IC50 4.7 4.7 19900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma congolense IC50 = 19900.0 nM 4.7 Trypanocidal activity against bloodstream form of Trypanosoma congolense IL3000 ... 30896183

Literature References

PubMed DOI Target Context # Activities
30896183 10.1021/acs.jnatprod.8b00670 Trypanosoma congolense 1

Data from ChEMBL 36 via Core Engine