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Compound Detail

CHEMBL4098129

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c1csc(SSc2nccs2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098129
Phase Preclinical
Structure Type MOL
InChI Key MZIWZDMEFARRSI-UHFFFAOYSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

232.4
MW (Da)
3.40
ALogP
6
HBA
0
HBD
25.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H4N2S4
MW 232.38
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -1.18

Activity Summary

IC50 15 meas. best 7.05
Ki 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 7.05 6.5631 90.0 13
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.49 6.49 326.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Ki 5.43 5.43 3731.0 1
HepG2
CHEMBL395
 IC50 4.12 4.12 75080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-1,6-bisphosphatase 1 IC50 = 90.0 nM 7.05 Covalent inhibition of FBPase WT (unknown origin) measured for 45 mins by UV-vis... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 130.0 nM 6.89 Covalent inhibition of FBPase C92S mutant (unknown origin) measured upto 45 mins... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 160.0 nM 6.8 Covalent inhibition of FBPase C179S mutant (unknown origin) measured upto 45 min... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 180.0 nM 6.75 Covalent inhibition of FBPase C281S mutant (unknown origin) measured upto 45 min... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 180.0 nM 6.75 Covalent inhibition of FBPase D127A mutant (unknown origin) measured upto 45 min... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 190.0 nM 6.72 Covalent inhibition of FBPase C116S mutant (unknown origin) measured upto 45 min... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 220.0 nM 6.66 Inhibition of wild-type full-length human liver FBPase expressed in Escherichia ... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 270.0 nM 6.57 Covalent inhibition of FBPase WT (unknown origin) measured 15 to 45 mins by UV-v... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 270.0 nM 6.57 Covalent inhibition of FBPase R243A mutant (unknown origin) measured upto 45 min... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 310.0 nM 6.51 Covalent inhibition of FBPase C38S mutant (unknown origin) measured upto 45 mins... 32711108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 326.0 nM 6.49 Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri... 28230989
Fructose-1,6-bisphosphatase 1 IC50 = 460.0 nM 6.34 Covalent inhibition of FBPase S124A mutant (unknown origin) measured upto 45 min... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 630.0 nM 6.2 Covalent inhibition of FBPase R254A mutant (unknown origin) measured upto 45 min... 32711108
Fructose-1,6-bisphosphatase 1 IC50 = 3100.0 nM 5.51 Covalent inhibition of FBPase Y258A mutant (unknown origin) measured upto 45 min... 32711108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial Ki = 3731.0 nM 5.43 Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri... 28230989
HepG2 IC50 = 75080.0 nM 4.12 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 32711108

Literature References

PubMed DOI Target Context # Activities
32711108 10.1016/j.ejmech.2020.112500 Fructose-1,6-bisphosphatase 1 31
32711108 10.1016/j.ejmech.2020.112500 Unchecked 16
32711108 10.1016/j.ejmech.2020.112500 Mus musculus 10
28230989 10.1021/acs.jmedchem.6b01245 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 4
32711108 10.1016/j.ejmech.2020.112500 ADMET 2
32711108 10.1016/j.ejmech.2020.112500 HepG2 1
32711108 10.1016/j.ejmech.2020.112500 Hepatocyte 1

Data from ChEMBL 36 via Core Engine