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Compound Detail

CHEMBL41049

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O=C1C(N2CC2)=CC(=O)c2c(OS(=O)(=O)c3cccc4cccnc34)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41049
Phase Preclinical
Structure Type MOL
InChI Key MKNDFKSVWASQNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
2.58
ALogP
7
HBA
0
HBD
93.4
PSA (Ų)
0.49
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 C21H14N2O5S
MW 406.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 430.0 nM 6.37 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