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Compound Detail

CHEMBL5565657

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C#CCCCN(C)CCCS(=O)(=O)CCCC[C@@H]1C(=O)O[C@H]1CCCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565657
Phase Preclinical
Structure Type MOL
InChI Key SUOZFKPRCIPXMF-DQEYMECFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.7
MW (Da)
5.38
ALogP
5
HBA
0
HBD
63.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
21
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H47NO4S
MW 469.73
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 0.30

Activity Summary

IC50 2 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-protein thioesterase 1
CHEMBL1681631
 IC50 7.97 7.97 10.6 1
Acyl-protein thioesterase 2
CHEMBL1932891
 IC50 7.19 7.19 64.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-protein thioesterase 1 IC50 = 10.6 nM 7.97 Inhibition of APT1 (unknown origin) 38621327
Acyl-protein thioesterase 2 IC50 = 64.44 nM 7.19 Inhibition of APT2 (unknown origin) 38621327

Literature References

PubMed DOI Target Context # Activities
38621327 10.1016/j.ejmech.2024.116408 Acyl-protein thioesterase 1 1
38621327 10.1016/j.ejmech.2024.116408 Acyl-protein thioesterase 2 1

Data from ChEMBL 36 via Core Engine