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Compound Detail

CHEMBL5563199

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Cc1cc(C)c(S(=O)(=O)NCCO)cc1NS(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563199
Phase Preclinical
Structure Type MOL
InChI Key CYNYZDWGNQYJDF-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
2.03
ALogP
5
HBA
3
HBD
112.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19ClN2O5S2
MW 418.92
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.73

Activity Summary

IC50 5 meas. best 6.96
EC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.96 6.96 109.3 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 IC50 6.87 6.87 135.8 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
CHEMBL3893
 IC50 6.34 6.34 458.7 1
A549
CHEMBL392
 IC50 5.25 5.25 5670.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 5.06 5.06 8670.0 1
A549
CHEMBL392
 EC50 4.97 4.97 10700.0 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 = 109.3 nM 6.96 Inhibition of recombinant full-length human PDK1 (1 to 436 residues) expressed i... 38056298
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial IC50 = 135.8 nM 6.87 Inhibition of recombinant full length human PDK2 (1 to 407 residues) expressed i... 38056298
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial IC50 = 458.7 nM 6.34 Inhibition of N-terminal GST-tagged recombinant human full length PDK3 (1 to 406... 38056298
A549 IC50 = 5670.0 nM 5.25 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38056298
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial IC50 = 8670.0 nM 5.06 Inhibition of N-terminal GST-tagged recombinant full length human PDK4 (1 to 411... 38056298
A549 EC50 = 10700.0 nM 4.97 Anticancer activity against human A549 cells assessed as inhibition of cell grow... 38056298

Literature References

PubMed DOI Target Context # Activities
38056298 10.1016/j.ejmech.2023.116008 A549 23
38056298 10.1016/j.ejmech.2023.116008 ADMET 8
38056298 10.1016/j.ejmech.2023.116008 Cell membrane 6
38056298 10.1016/j.ejmech.2023.116008 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 2
38056298 10.1016/j.ejmech.2023.116008 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial 1
38056298 10.1016/j.ejmech.2023.116008 Unchecked 1
38056298 10.1016/j.ejmech.2023.116008 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial 1
38056298 10.1016/j.ejmech.2023.116008 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial 1
38056298 10.1016/j.ejmech.2023.116008 BEAS-2B 1

Data from ChEMBL 36 via Core Engine