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

CHEMBL4099635

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
S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099635
Phase Preclinical
Structure Type MOL
InChI Key DIPZWMXJRGSEOV-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.6
MW (Da)
2.38
ALogP
6
HBA
0
HBD
24.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H20N2O2S4
MW 352.57
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.99

Activity Summary

IC50 3 meas. best 7.58
Ki 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 7.58 7.58 26.0 1
Unchecked
CHEMBL612545
 IC50 7.24 7.24 57.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Ki 6.96 6.96 109.0 1
A549
CHEMBL392
 IC50 6.65 6.65 225.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 Ki 5.89 5.89 1278.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
CHEMBL3893
 Ki 5.11 5.11 7762.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 26.0 nM 7.58 Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri... 28230989
Unchecked IC50 = 57.0 nM 7.24 Antiproliferative activity against human Kelly cells after 72 hrs by CCK8 assay 28230989
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial Ki = 109.0 nM 6.96 Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri... 28230989
A549 IC50 = 225.0 nM 6.65 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 28230989
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial Ki = 1278.0 nM 5.89 Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as subst... 28230989
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial Ki = 7762.0 nM 5.11 Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as subst... 28230989

Literature References

PubMed DOI Target Context # Activities
28230989 10.1021/acs.jmedchem.6b01245 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 13
28230989 10.1021/acs.jmedchem.6b01245 Unchecked 5
28230989 10.1021/acs.jmedchem.6b01245 A549 5
28230989 10.1021/acs.jmedchem.6b01245 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial 3
28230989 10.1021/acs.jmedchem.6b01245 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial 3
28230989 10.1021/acs.jmedchem.6b01245 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial 1
28230989 10.1021/acs.jmedchem.6b01245 L02 1
28230989 10.1021/acs.jmedchem.6b01245 Mus musculus 1

Data from ChEMBL 36 via Core Engine