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Compound Detail

CHEMBL4077876

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O=C(O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)cc2O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077876
Phase Preclinical
Structure Type MOL
InChI Key OMLKKVIITVTOOX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.07
ALogP
6
HBA
2
HBD
88.2
PSA (Ų)
0.57
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 C19H13N3O3S
MW 363.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.58 6.58 266.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 266.0 nM 6.58 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