Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4100845

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100845
Phase Preclinical
Structure Type MOL
InChI Key JXSFBKRZYZNXNV-UHFFFAOYSA-N
7
Targets
13
Activities
3
Assay Types
13
PK Parameters
12
Publications
0
Known Names

Molecular Properties

556.7
MW (Da)
5.48
ALogP
7
HBA
2
HBD
128.2
PSA (Ų)
0.26
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 C29H24N4O4S2
MW 556.67
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.14

Activity Summary

IC50 11 meas. best 7.7
EC50 1 meas. best 6.6
Kd 1 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 9.48 9.48 0.3 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 7.7 7.7 20.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 7.57 7.57 27.0 2
L-lactate dehydrogenase A chain
CHEMBL4835
 EC50 6.6 6.6 250.0 1
L-lactate dehydrogenase
CHEMBL4105929
 IC50 6.01 5.94 983.0 2
MIA PaCa-2
CHEMBL614725
 IC50 5.1 4.91 8000.0 2
A673
CHEMBL614517
 IC50 4.86 4.77 13900.0 2
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 4.47 4.47 33500.0 1
Unchecked
CHEMBL612545
 IC50 4.37 4.37 42400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 144.73 ng.hr.mL-1 Mus musculus
AUC 1781.34 ng.hr.mL-1 Mus musculus
CL 3783.33 mL.min-1.kg-1 Mus musculus
Cmax 1200.0 nM Mus musculus
F 49.0 % Mus musculus
T1/2 5.35 hr Mus musculus
T1/2 6.9 hr Homo sapiens
T1/2 4.467 hr Mus musculus
T1/2 0.5 hr Rattus norvegicus
T1/2 0.85 hr Mus musculus
T1/2 1.94 hr Mus musculus
T1/2 2.0 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain Kd = 0.33 nM 9.48 Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay 29120638
L-lactate dehydrogenase B chain IC50 = 20.0 nM 7.7 Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5... 29120638
L-lactate dehydrogenase A chain IC50 = 27.0 nM 7.57 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain IC50 = 27.0 nM 7.57 Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins i... 29120638
L-lactate dehydrogenase A chain EC50 = 250.0 nM 6.6 Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followe... 29120638
L-lactate dehydrogenase IC50 = 983.0 nM 6.01 Inhibition of LDH in human A673 cells assessed as reduction in lactate productio... 29120638
L-lactate dehydrogenase IC50 = 1340.0 nM 5.87 Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate produ... 29120638
MIA PaCa-2 IC50 = 8000.0 nM 5.1 Cytotoxicity against human MIAPaCa2 cells assessed as long term cell growth inhi... 29120638
A673 IC50 = 13900.0 nM 4.86 Cytotoxicity against human A673 cells after 48 hrs by CellTiter-Glo assay 29120638
MIA PaCa-2 IC50 = 18900.0 nM 4.72 Cytotoxicity against human MIAPaCa2 cells after 48 hrs by CellTiter-Glo assay 29120638
A673 IC50 = 21090.0 nM 4.68 Cytotoxicity against human A673 cells assessed as long term cell growth inhibiti... 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 = 42400.0 nM 4.37 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 Mus musculus 9
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase A chain 7
29120638 10.1021/acs.jmedchem.7b00941 L-lactate dehydrogenase 5
29120638 10.1021/acs.jmedchem.7b00941 Liver 5
29120638 10.1021/acs.jmedchem.7b00941 ADMET 3
29120638 10.1021/acs.jmedchem.7b00941 A673 2
29120638 10.1021/acs.jmedchem.7b00941 MIA PaCa-2 2
29120638 10.1021/acs.jmedchem.7b00941 No relevant target 2
29120638 10.1021/acs.jmedchem.7b00941 Plasma 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