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Compound Detail

CHEMBL3318485

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N#Cc1ccccc1SC1=C(O)CC(c2c(Br)cccc2Br)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318485
Phase Preclinical
Structure Type MOL
InChI Key QXOFBBNQMCDOLF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.2
MW (Da)
6.09
ALogP
4
HBA
1
HBD
61.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13Br2NO2S
MW 479.19
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.75 6.75 180.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 180.0 nM 6.75 Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... 25037916
L-lactate dehydrogenase B chain IC50 = 860.0 nM 6.07 Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint ... 25037916

Literature References

PubMed DOI Target Context # Activities
25037916 10.1016/j.bmcl.2014.06.076 L-lactate dehydrogenase A chain 2
25037916 10.1016/j.bmcl.2014.06.076 L-lactate dehydrogenase B chain 1

Data from ChEMBL 36 via Core Engine