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Compound Detail

CHEMBL3234078

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CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)NCCO)c4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234078
Phase Preclinical
Structure Type MOL
InChI Key XBMZBTYOXHEEHE-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.19
ALogP
7
HBA
2
HBD
113.7
PSA (Ų)
0.48
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 C22H20N4O4S
MW 436.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.72

Activity Summary

IC50 4 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.11 7.055 78.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 78.0 nM 7.11 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 24568587
Plasmodium falciparum IC50 = 78.0 nM 7.11 Antiplasmodial activity against Plasmodium falciparum K1 by [3H]hypoxanthine inc... 25313449
Plasmodium falciparum IC50 = 99.0 nM 7.0 Antimalarial activity against drug-sensitive Plasmodium falciparum NF54 24568587
Plasmodium falciparum IC50 = 99.0 nM 7.0 Antiplasmodial activity against Plasmodium falciparum NF54 by [3H]hypoxanthine i... 25313449

Literature References

PubMed DOI Target Context # Activities
24568587 10.1021/jm500098s Plasmodium falciparum 2
24568587 10.1021/jm500098s No relevant target 2
25313449 10.1021/jm500887k No relevant target 2
25313449 10.1021/jm500887k Plasmodium falciparum 2
25313449 10.1021/jm500887k Liver microsome 2
25313449 10.1021/jm500887k Liver 1

Data from ChEMBL 36 via Core Engine