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Compound Detail

CHEMBL4444202

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O=C1NC(c2ccsc2)(c2cccc(O)c2)CC(O)=C1Sc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444202
Phase Preclinical
Structure Type MOL
InChI Key OMRJWBOJLQCFAO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
5.43
ALogP
5
HBA
3
HBD
69.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClNO3S2
MW 429.95
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 7.38 7.38 42.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 42.0 nM 7.38 Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... 27774125
L-lactate dehydrogenase B chain IC50 = 270.0 nM 6.57 Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint ... 27774125

Literature References

PubMed DOI Target Context # Activities
27774125 10.1021/acsmedchemlett.6b00190 L-lactate dehydrogenase A chain 1
27774125 10.1021/acsmedchemlett.6b00190 L-lactate dehydrogenase B chain 1

Data from ChEMBL 36 via Core Engine