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Compound Detail

CHEMBL2041986

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CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(C(=O)NCCO)c3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041986
Phase Preclinical
Structure Type MOL
InChI Key WRIPFZJMZVZFEJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.12
ALogP
6
HBA
3
HBD
122.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O4S
MW 411.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.22 6.21 603.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 603.0 nM 6.22 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 22390538
Plasmodium falciparum IC50 = 634.0 nM 6.2 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