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Compound Detail

CHEMBL4059985

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NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059985
Phase Preclinical
Structure Type MOL
InChI Key YECANFWMOCZDPE-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
3.88
ALogP
7
HBA
2
HBD
128.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O4S2
MW 494.60
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 8.1
EC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 8.1 8.1 8.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 8.05 8.05 9.0 2
L-lactate dehydrogenase A chain
CHEMBL4835
 EC50 7.16 7.16 70.0 1
L-lactate dehydrogenase
CHEMBL4105929
 IC50 5.47 5.38 3370.0 2
A673
CHEMBL614517
 IC50 4.61 4.61 24800.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.6 4.6 24900.0 1
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 4.32 4.32 47400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase B chain IC50 = 8.0 nM 8.1 Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... 29120638
L-lactate dehydrogenase A chain IC50 = 9.0 nM 8.05 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain IC50 = 9.0 nM 8.05 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain EC50 = 70.0 nM 7.16 Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followe... 29120638
L-lactate dehydrogenase IC50 = 3370.0 nM 5.47 Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... 29120638
L-lactate dehydrogenase IC50 = 5120.0 nM 5.29 Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate produ... 29120638
A673 IC50 = 24800.0 nM 4.61 Cytotoxicity against human A673 cells after 48 hrs by CellTiter-Glo assay 29120638
MIA PaCa-2 IC50 = 24900.0 nM 4.6 Cytotoxicity against human MIAPaCa2 cells after 48 hrs by CellTiter-Glo assay 29120638
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 47400.0 nM 4.32 Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate prei... 29120638

Literature References

PubMed DOI Target Context # Activities
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase A chain 4
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase 2
29120638 10.1021/acs.jmedchem.7b00941 A673 2
29120638 10.1021/acs.jmedchem.7b00941 MIA PaCa-2 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

Data from ChEMBL 36 via Core Engine