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Compound Detail

CHEMBL288764

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CCc1ccc(S(=O)(=O)Oc2cccc3c2C(=O)C=C(N2CC2)C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288764
Phase Preclinical
Structure Type MOL
InChI Key XQYMEAHEGCAQLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.60
ALogP
6
HBA
0
HBD
80.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO5S
MW 383.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 96.0 nM 7.02 In vitro antimalarial activity against human malaria parasite, P falciparum (Vie... 2033589

Literature References

PubMed DOI Target Context # Activities
2033589 10.1021/jm00109a016 Unchecked 1

Data from ChEMBL 36 via Core Engine