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Compound Detail

CHEMBL4063125

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NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063125
Phase Preclinical
Structure Type MOL
InChI Key BWWQQSBRUHYWRF-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
4.30
ALogP
8
HBA
3
HBD
148.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20N4O5S2
MW 532.60
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.46 6.46 349.0 2
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 6.37 6.37 424.0 1
Unchecked
CHEMBL612545
 IC50 6.26 6.26 550.0 2
L-lactate dehydrogenase
CHEMBL4105929
 IC50 4.57 4.565 26800.0 2
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 A chain IC50 = 349.0 nM 6.46 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain IC50 = 349.0 nM 6.46 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase B chain IC50 = 424.0 nM 6.37 Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... 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.... -
L-lactate dehydrogenase IC50 = 26800.0 nM 4.57 Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... 29120638
L-lactate dehydrogenase IC50 = 27700.0 nM 4.56 Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate produ... 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 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