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Compound Detail

CHEMBL3325601

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CN(C(=O)c1cn2c(-c3ccc(C(F)(F)F)cc3)cnc2cn1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325601
Phase Preclinical
Structure Type MOL
InChI Key UIMHSRIOAYFKTR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
5.30
ALogP
6
HBA
0
HBD
63.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14F3N5OS
MW 453.45
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.93

Activity Summary

IC50 1 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.02 5.02 9580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 9580.0 nM 5.02 Antiplasmodial activity against schizont blood stage Plasmodium falciparum 25147620

Literature References

PubMed DOI Target Context # Activities
25147620 10.1021/ml500244m Plasmodium yoelii 1
25147620 10.1021/ml500244m Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine