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Compound Detail

CHEMBL3581179

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O=C1CC(c2c(Cl)ccc(NC3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581179
Phase Preclinical
Structure Type MOL
InChI Key CJPAFXZVJQAZMQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

498.9
MW (Da)
7.25
ALogP
5
HBA
2
HBD
58.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22Cl3NO3S
MW 498.86
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 60.0 nM 7.22 Inhibition of human LDH-A by biochemical assay 25466195

Literature References

PubMed DOI Target Context # Activities
25466195 10.1016/j.bmcl.2014.11.008 Unchecked 3
25466195 10.1016/j.bmcl.2014.11.008 L-lactate dehydrogenase A chain 1
25466195 10.1016/j.bmcl.2014.11.008 Malate dehydrogenase, cytoplasmic 1
25466195 10.1016/j.bmcl.2014.11.008 Malate dehydrogenase, mitochondrial 1
25466195 10.1016/j.bmcl.2014.11.008 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine