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Compound Detail

CHEMBL4082867

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NS(=O)(=O)c1ccc(Oc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082867
Phase Preclinical
Structure Type MOL
InChI Key HNLMQCAPDINMPI-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

558.6
MW (Da)
5.68
ALogP
8
HBA
2
HBD
137.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22N4O5S2
MW 558.64
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.96 6.96 110.0 2
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 6.92 6.92 119.0 1
L-lactate dehydrogenase
CHEMBL4105929
 IC50 5.72 5.715 1920.0 2
A673
CHEMBL614517
 IC50 4.59 4.59 25800.0 1
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 4.58 4.58 26600.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.55 4.55 28300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 110.0 nM 6.96 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain IC50 = 110.0 nM 6.96 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase B chain IC50 = 119.0 nM 6.92 Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... 29120638
L-lactate dehydrogenase IC50 = 1920.0 nM 5.72 Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... 29120638
L-lactate dehydrogenase IC50 = 1960.0 nM 5.71 Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate produ... 29120638
A673 IC50 = 25800.0 nM 4.59 Cytotoxicity against human A673 cells after 48 hrs by CellTiter-Glo assay 29120638
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 26600.0 nM 4.58 Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate prei... 29120638
MIA PaCa-2 IC50 = 28300.0 nM 4.55 Cytotoxicity against human MIAPaCa2 cells after 48 hrs by CellTiter-Glo assay 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