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Compound Detail

CHEMBL4092859

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COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092859
Phase Preclinical
Structure Type MOL
InChI Key UFRHUTDVBLSOCA-VXGBXAGGSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
1.63
ALogP
8
HBA
0
HBD
43.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H24N2O4S4
MW 412.62
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.50

Activity Summary

IC50 3 meas. best 7.62
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 7.62 7.62 24.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Ki 6.96 6.96 110.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 Ki 6.15 6.15 702.0 1
A549
CHEMBL392
 IC50 6.02 6.02 957.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1426.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
CHEMBL3893
 Ki 5.53 5.53 2987.0 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 = 24.0 nM 7.62 Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri... 28230989
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial Ki = 110.0 nM 6.96 Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri... 28230989
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial Ki = 702.0 nM 6.15 Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as subst... 28230989
A549 IC50 = 957.0 nM 6.02 Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay 28230989
Unchecked IC50 = 1426.0 nM 5.85 Antiproliferative activity against human Kelly cells after 72 hrs by CCK8 assay 28230989
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial Ki = 2987.0 nM 5.53 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 A549 4
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 Unchecked 3
28230989 10.1021/acs.jmedchem.6b01245 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial 1
28230989 10.1021/acs.jmedchem.6b01245 L02 1

Data from ChEMBL 36 via Core Engine