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Compound Detail

CHEMBL4866019

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CS(=O)(=O)Nc1ccc(NCCc2ccccc2)cc1CCCCNC(=S)NCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866019
Phase Preclinical
Structure Type MOL
InChI Key AVGRFRQFXKFCJM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

492.7
MW (Da)
2.97
ALogP
5
HBA
5
HBD
119.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N4O4S2
MW 492.67
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacylase sirtuin-5, mitochondrial
CHEMBL2163183
 IC50 4.85 4.85 14190.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 14200.0 nM 4.85 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 14190.58 nM 4.85 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505

Literature References

PubMed DOI Target Context # Activities
34461505 10.1016/j.ejmech.2021.113803 NAD-dependent protein deacylase sirtuin-5, mitochondrial 2

Data from ChEMBL 36 via Core Engine