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Compound Detail

CHEMBL3318482

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

Basic Information

ChEMBL ID CHEMBL3318482
Phase Preclinical
Structure Type MOL
InChI Key GWYLMRVMCFHIIN-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

434.7
MW (Da)
5.98
ALogP
4
HBA
1
HBD
61.1
PSA (Ų)
0.64
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 C19H13BrClNO2S
MW 434.74
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 6.35
Kd 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 6.62 6.62 240.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.35 6.35 450.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 5.7 5.7 2000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 31.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Homo sapiens
Fu 0.005 - Rattus norvegicus
Fu 0.002 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain Kd = 240.0 nM 6.62 Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay 25037916
L-lactate dehydrogenase A chain IC50 = 450.0 nM 6.35 Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... 25037916
L-lactate dehydrogenase B chain IC50 = 2000.0 nM 5.7 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 Liver microsome 2
25037916 10.1016/j.bmcl.2014.06.076 Plasma 2
25037916 10.1016/j.bmcl.2014.06.076 L-lactate dehydrogenase B chain 1
25037916 10.1016/j.bmcl.2014.06.076 MDCK 1
25037916 10.1016/j.bmcl.2014.06.076 No relevant target 1
25037916 10.1016/j.bmcl.2014.06.076 Cytochrome P450 3A4 1
25037916 10.1016/j.bmcl.2014.06.076 Cytochrome P450 2D6 1
25037916 10.1016/j.bmcl.2014.06.076 Cytochrome P450 2C9 1
25037916 10.1016/j.bmcl.2014.06.076 Cytochrome P450 1A2 1
25037916 10.1016/j.bmcl.2014.06.076 HCC1954 1

Data from ChEMBL 36 via Core Engine