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Compound Detail

CHEMBL4853872

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O=C(O)CCNC(=S)NCCCNc1cc(C(=O)O)nc(NCc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4853872
Phase Preclinical
Structure Type MOL
InChI Key IJTDCJSQQAJZFU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
1.53
ALogP
7
HBA
6
HBD
148.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O4S
MW 432.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacylase sirtuin-5, mitochondrial
CHEMBL2163183
 IC50 4.86 4.86 13867.6 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 = 13900.0 nM 4.86 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 13867.56 nM 4.86 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