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Compound Detail

CHEMBL1170930

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O=S(=O)(Nc1ccc(C(F)(F)F)cc1)C1=C(Cl)SC(Cl)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170930
Phase Preclinical
Structure Type MOL
InChI Key CLJQMGRQVHTYJL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.2
MW (Da)
4.56
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8Cl2F3NO2S2
MW 378.22
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase Pfmrk
CHEMBL4090
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase Pfmrk IC50 = 700.0 nM 6.16 Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia ... 20627564

Literature References

PubMed DOI Target Context # Activities
20627564 10.1016/j.bmcl.2010.05.039 Protein kinase Pfmrk 1

Data from ChEMBL 36 via Core Engine