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Compound Detail

CHEMBL4869330

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O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4869330
Phase Preclinical
Structure Type MOL
InChI Key XZKJHCUXRYHRMJ-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
2.18
ALogP
6
HBA
6
HBD
152.3
PSA (Ų)
0.17
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 C22H26N6O4S
MW 470.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.93

Activity Summary

IC50 11 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacylase sirtuin-5, mitochondrial
CHEMBL2163183
 IC50 5.36 4.7764 4400.0 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 4400.0 nM 5.36 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 4436.09 nM 5.35 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 7620.0 nM 5.12 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 10220.0 nM 4.99 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 10790.0 nM 4.97 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 11900.0 nM 4.92 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 13730.0 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 = 40650.0 nM 4.39 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 11 uM Ac-Leu-Gl... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 56970.0 nM 4.24 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 33 uM Ac-Leu-Gl... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 58930.0 nM 4.23 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 100 uM Ac-Leu-G... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 77600.0 nM 4.11 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 300 uM Ac-Leu-G... 34461505

Literature References

PubMed DOI Target Context # Activities
34461505 10.1016/j.ejmech.2021.113803 NAD-dependent protein deacylase sirtuin-5, mitochondrial 14
34461505 10.1016/j.ejmech.2021.113803 NAD-dependent protein deacetylase sirtuin-1 1
34461505 10.1016/j.ejmech.2021.113803 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
34461505 10.1016/j.ejmech.2021.113803 NAD-dependent protein deacetylase sirtuin-2 1
34461505 10.1016/j.ejmech.2021.113803 NAD-dependent protein deacylase sirtuin-6 1

Data from ChEMBL 36 via Core Engine