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Compound Detail

CHEMBL198781

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O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198781
Phase Preclinical
Structure Type MOL
InChI Key DZVJXPISEJZQDG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.2
MW (Da)
4.75
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.77
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 C13H8Cl2F3NO4S
MW 402.18
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-acyl-carrier protein reductase
CHEMBL4150
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-acyl-carrier protein reductase IC50 = 140.0 nM 6.85 Inhibition of PfENR enzymatic activity 16198563

Literature References

PubMed DOI Target Context # Activities
16198563 10.1016/j.bmcl.2005.08.044 Plasmodium falciparum 2
16198563 10.1016/j.bmcl.2005.08.044 Enoyl-acyl-carrier protein reductase 1

Data from ChEMBL 36 via Core Engine