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Compound Detail

CHEMBL4098516

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NS(=O)(=O)c1ccc(Oc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098516
Phase Preclinical
Structure Type MOL
InChI Key MHQJLGSHTNDCGV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.13
ALogP
8
HBA
2
HBD
137.4
PSA (Ų)
0.47
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 C19H14N4O5S2
MW 442.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.91 6.91 124.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 124.0 nM 6.91 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 1

Data from ChEMBL 36 via Core Engine