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Compound Detail

CHEMBL3318469

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O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318469
Phase Preclinical
Structure Type MOL
InChI Key WOBNNXBIQRYYDO-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.7
MW (Da)
6.66
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.63
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 C18H13Cl3O2S
MW 399.73
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.33

Activity Summary

IC50 6 meas. best 6.06
Kd 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.06 5.95 870.0 4
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 5.75 5.75 1800.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 5.16 4.89 6900.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 24103.72 ng.hr.mL-1 Rattus norvegicus
AUC 56761.66 ng.hr.mL-1 Rattus norvegicus
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.kg-1 Homo sapiens
CL 0.35 mL.min-1.kg-1 Rattus norvegicus
F 45.0 % Rattus norvegicus
Fu 0.002 - Rattus norvegicus
Fu 0.005 - Homo sapiens
T1/2 13.2 hr Rattus norvegicus
T1/2 10.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 870.0 nM 6.06 Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... 25037916
L-lactate dehydrogenase A chain IC50 = 870.0 nM 6.06 Inhibition of LDHA (unknown origin) 25288186
L-lactate dehydrogenase A chain IC50 = 870.0 nM 6.06 Inhibition of human LDH-A by biochemical assay 25466195
L-lactate dehydrogenase A chain Kd = 1800.0 nM 5.75 Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay 25037916
L-lactate dehydrogenase A chain IC50 = 2370.0 nM 5.62 Inhibition of human LDHA using pyruvate as substrate by surface plasmon resonanc... 30108883
L-lactate dehydrogenase B chain IC50 = 6900.0 nM 5.16 Inhibition of LDHB (unknown origin) 25288186
L-lactate dehydrogenase B chain IC50 = 24000.0 nM 4.62 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 Rattus norvegicus 7
25466195 10.1016/j.bmcl.2014.11.008 Unchecked 3
25037916 10.1016/j.bmcl.2014.06.076 L-lactate dehydrogenase A chain 2
30108883 10.1039/C7MD00222J 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 Malate dehydrogenase, cytoplasmic 1
25037916 10.1016/j.bmcl.2014.06.076 HCC1954 1
25037916 10.1016/j.bmcl.2014.06.076 L-lactate dehydrogenase B chain 1
30108883 10.1039/C7MD00222J MG-63 1
25466195 10.1016/j.bmcl.2014.11.008 L-lactate dehydrogenase A chain 1
25288186 10.1016/j.bmcl.2014.09.041 Unchecked 1
25288186 10.1016/j.bmcl.2014.09.041 L-lactate dehydrogenase B chain 1
25288186 10.1016/j.bmcl.2014.09.041 L-lactate dehydrogenase A chain 1
25037916 10.1016/j.bmcl.2014.06.076 Malate dehydrogenase, mitochondrial 1
25037916 10.1016/j.bmcl.2014.06.076 Cytochrome P450 1A2 1
25037916 10.1016/j.bmcl.2014.06.076 Cytochrome P450 2C9 1
25037916 10.1016/j.bmcl.2014.06.076 Cytochrome P450 2D6 1
25037916 10.1016/j.bmcl.2014.06.076 Cytochrome P450 3A4 1
25037916 10.1016/j.bmcl.2014.06.076 No relevant target 1

Data from ChEMBL 36 via Core Engine