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Compound Detail

CHEMBL42005

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O=C1C(N2CC2)=CC(=O)c2c(OS(=O)(=O)c3cccs3)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42005
Phase Preclinical
Structure Type MOL
InChI Key XFKPHVFMGLZMBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
2.09
ALogP
7
HBA
0
HBD
80.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11NO5S2
MW 361.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 470.0 nM 6.33 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