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Compound Detail

CHEMBL4090794

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NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090794
Phase Preclinical
Structure Type MOL
InChI Key AZYWTTVLMDDTLU-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.93
ALogP
7
HBA
2
HBD
128.2
PSA (Ų)
0.47
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 C20H16N4O4S2
MW 440.51
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.50

Activity Summary

IC50 5 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 6.75 176.0 2
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 6.69 6.69 204.0 1
L-lactate dehydrogenase
CHEMBL4105929
 IC50 4.6 4.535 25200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 177.0 nM 6.75 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain IC50 = 176.0 nM 6.75 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase B chain IC50 = 204.0 nM 6.69 Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... 29120638
L-lactate dehydrogenase IC50 = 25200.0 nM 4.6 Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... 29120638
L-lactate dehydrogenase IC50 = 33500.0 nM 4.47 Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate produ... 29120638

Literature References

PubMed DOI Target Context # Activities
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase A chain 2
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase 2
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