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Compound Detail

CHEMBL4076973

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NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076973
Phase Preclinical
Structure Type MOL
InChI Key HADCVZAHKWNLJA-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
2.92
ALogP
8
HBA
3
HBD
148.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F2N4O5S2
MW 492.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.72

Activity Summary

IC50 7 meas. best 6.26
EC50 1 meas. best 5.45
Kd 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 6.43 6.43 370.0 1
Unchecked
CHEMBL612545
 IC50 6.26 6.26 550.0 4
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.17 6.17 672.0 2
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 6.14 6.14 724.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 EC50 5.45 5.45 3530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain Kd = 370.0 nM 6.43 Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay 29120638
Unchecked IC50 = 550.0 nM 6.26 Biochemical Assay: Test compounds were placed in a Greiner Bio-One (Monroe, N.C.... -
Unchecked IC50 = 550.0 nM 6.26 Biochemical Assay: Test compounds were placed in a Greiner Bio-One (Monroe, N.C.... -
Unchecked IC50 = 550.0 nM 6.26 Biochemical Assay: Test compounds were placed in a Greiner Bio-One (Monroe, N.C.... -
Unchecked IC50 = 550.0 nM 6.26 Biochemical Assay: Test compounds were placed in a Greiner Bio-One (Monroe, N.C.... -
L-lactate dehydrogenase A chain IC50 = 672.0 nM 6.17 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain IC50 = 672.0 nM 6.17 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase B chain IC50 = 724.0 nM 6.14 Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... 29120638
L-lactate dehydrogenase A chain EC50 = 3530.0 nM 5.45 Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followe... 29120638

Literature References

PubMed DOI Target Context # Activities
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase A chain 7
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase 5
29120638 10.1021/acs.jmedchem.7b00941 ADMET 2
29120638 10.1021/acs.jmedchem.7b00941 Unchecked 1
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase B chain 1
29120638 10.1021/acs.jmedchem.7b00941 Isocitrate dehydrogenase [NADP] cytoplasmic 1
29120638 10.1021/acs.jmedchem.7b00941 A673 1
29120638 10.1021/acs.jmedchem.7b00941 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine