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Compound Detail

CHEMBL4092553

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O=C(O)c1csc(-n2nc(-c3cccc(OC(F)(F)F)c3)cc2O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092553
Phase Preclinical
Structure Type MOL
InChI Key RTQJJWIXXCWNQD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
3.30
ALogP
7
HBA
2
HBD
97.5
PSA (Ų)
0.73
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 C14H8F3N3O4S
MW 371.30
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.52 6.52 299.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 299.0 nM 6.52 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638

Literature References

PubMed DOI Target Context # Activities
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase A chain 2
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase 2

Data from ChEMBL 36 via Core Engine