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Compound Detail

CHEMBL2041982

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CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(N4CCCC4)nc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041982
Phase Preclinical
Structure Type MOL
InChI Key IUKLRMWZRDHRQA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.40
ALogP
6
HBA
1
HBD
89.2
PSA (Ų)
0.73
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 C21H22N4O2S
MW 394.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.34 6.305 456.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 456.0 nM 6.34 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 22390538
Plasmodium falciparum IC50 = 540.0 nM 6.27 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 22390538

Literature References

PubMed DOI Target Context # Activities
22390538 10.1021/jm3001373 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine