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Compound Detail

CHEMBL473536

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Oc1ccc(Sc2ccc(O)cc2O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473536
Phase Preclinical
Structure Type MOL
InChI Key WEMYXYMZQRSPIA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.66
ALogP
5
HBA
4
HBD
80.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10O4S
MW 250.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.24

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10800.0 nM 4.97 Inhibition of Plasmodium falciparum KAS3 expressed in Escherichia coli assessed ... 19191586

Literature References

PubMed DOI Target Context # Activities
19191586 10.1021/jm8008103 Plasmodium falciparum 2
19191586 10.1021/jm8008103 Unchecked 1

Data from ChEMBL 36 via Core Engine