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Compound Detail

CHEMBL4101800

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NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101800
Phase Preclinical
Structure Type MOL
InChI Key CLDNGVXOQQESLI-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

584.6
MW (Da)
5.62
ALogP
7
HBA
2
HBD
128.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H19F3N4O4S2
MW 584.60
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.30

Activity Summary

IC50 7 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 7.28 7.28 53.0 2
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 7.21 7.21 62.0 1
L-lactate dehydrogenase
CHEMBL4105929
 IC50 5.36 5.34 4350.0 2
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 4.47 4.47 33500.0 1
Unchecked
CHEMBL612545
 IC50 4.31 4.31 48600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 53.0 nM 7.28 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain IC50 = 53.0 nM 7.28 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase B chain IC50 = 62.0 nM 7.21 Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... 29120638
L-lactate dehydrogenase IC50 = 4350.0 nM 5.36 Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... 29120638
L-lactate dehydrogenase IC50 = 4800.0 nM 5.32 Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate produ... 29120638
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 33500.0 nM 4.47 Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate prei... 29120638
Unchecked IC50 = 48600.0 nM 4.31 Inhibition of pig heart MDH using malic acid as substrate preincubated for 10 mi... 29120638

Literature References

PubMed DOI Target Context # Activities
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase A chain 5
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