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Compound Detail

CHEMBL2059811

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Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059811
Phase Preclinical
Structure Type MOL
InChI Key SGFJAJFBGVAOFW-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
3.40
ALogP
6
HBA
4
HBD
145.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O6S
MW 497.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.22

Activity Summary

IC50 5 meas. best 6.3
EC50 1 meas. best 5.8
Kd 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 7.03 7.03 93.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.3 6.115 500.0 4
L-lactate dehydrogenase A chain
CHEMBL4835
 EC50 5.8 5.8 1600.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain Kd = 93.0 nM 7.03 Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expres... 22417091
L-lactate dehydrogenase A chain IC50 = 500.0 nM 6.3 Inhibition of full length human recombinant LDHA expressed in Escherichia coli B... 22417091
L-lactate dehydrogenase A chain IC50 = 500.0 nM 6.3 Inhibition of recombinant human LDHA expressed in BL21 gold (DE3) using sodium p... 34267881
L-lactate dehydrogenase A chain IC50 = 1020.0 nM 5.99 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain IC50 = 1340.0 nM 5.87 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain EC50 = 1600.0 nM 5.8 Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followe... 29120638
L-lactate dehydrogenase B chain IC50 = 9200.0 nM 5.04 Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... 29120638

Literature References

PubMed DOI Target Context # Activities
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase A chain 5
22417091 10.1021/jm201734r L-lactate dehydrogenase A chain 2
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
34267881 10.1021/acsmedchemlett.1c00196 L-lactate dehydrogenase A chain 1

Data from ChEMBL 36 via Core Engine