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Compound Detail

CHEMBL5172378

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Nc1cccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172378
Phase Preclinical
Structure Type MOL
InChI Key UHNGEDKMVUGEAD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
5.74
ALogP
6
HBA
2
HBD
72.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

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 -0.61

Activity Summary

IC50 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 8.05 7.28 8.9 2
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 7.89 7.305 13.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase B chain IC50 = 8.9 nM 8.05 Inhibition of LDHB (unknown origin) 35065235
L-lactate dehydrogenase A chain IC50 = 13.0 nM 7.89 Inhibition of LDHA (unknown origin) 35065235
L-lactate dehydrogenase A chain IC50 = 190.0 nM 6.72 Inhibition of LDHA (unknown origin) 35065235
L-lactate dehydrogenase B chain IC50 = 310.0 nM 6.51 Inhibition of LDHB (unknown origin) 35065235

Literature References

PubMed DOI Target Context # Activities
35065235 10.1016/j.bmcl.2022.128576 L-lactate dehydrogenase A chain 2
35065235 10.1016/j.bmcl.2022.128576 L-lactate dehydrogenase B chain 2

Data from ChEMBL 36 via Core Engine