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Compound Detail

CHEMBL2382399

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Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382399
Phase Preclinical
Structure Type MOL
InChI Key LVLFUMLKOBULIR-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.9
MW (Da)
4.31
ALogP
5
HBA
2
HBD
98.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN4O2S
MW 424.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.39

Activity Summary

IC50 1 meas. best 4.41
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 4.41 4.41 38600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 38600.0 nM 4.41 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333

Literature References

PubMed DOI Target Context # Activities
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase A chain 2
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase B chain 1

Data from ChEMBL 36 via Core Engine