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Compound Detail

CHEMBL2382396

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N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382396
Phase Preclinical
Structure Type MOL
InChI Key FLNKEBHUYOZBHR-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.3
MW (Da)
4.49
ALogP
5
HBA
2
HBD
98.6
PSA (Ų)
0.44
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 C19H11Cl2FN4O2S
MW 449.29
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.64

Activity Summary

IC50 1 meas. best 4.33
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 4.33 4.33 46800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 46800.0 nM 4.33 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