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Compound Detail

CHEMBL4875043

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CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875043
Phase Preclinical
Structure Type MOL
InChI Key CEAPZJWXJWNRMC-UHFFFAOYSA-N
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
2.01
ALogP
8
HBA
5
HBD
137.5
PSA (Ų)
0.17
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N6O4S
MW 460.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.24

Activity Summary

IC50 14 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacylase sirtuin-5, mitochondrial
CHEMBL2163183
 IC50 5.52 4.8969 2999.2 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 3000.0 nM 5.52 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 3000.0 nM 5.52 Inhibition of human SIRT5 36543033
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 3000.0 nM 5.52 Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC... 37556731
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 2999.16 nM 5.52 Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC... 37556731
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 3076.1 nM 5.51 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 17510.0 nM 4.76 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 17790.0 nM 4.75 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 18320.0 nM 4.74 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 19080.0 nM 4.72 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 25280.0 nM 4.6 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 48570.0 nM 4.31 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 11 uM Ac-Leu-Gl... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 65320.0 nM 4.18 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 33 uM Ac-Leu-Gl... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 98690.0 nM 4.01 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 100 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
37556731 10.1021/acs.jmedchem.3c01031 NAD-dependent protein deacylase sirtuin-5, mitochondrial 2
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
36543033 10.1016/j.ejmech.2022.115024 NAD-dependent protein deacylase sirtuin-5, mitochondrial 1

Data from ChEMBL 36 via Core Engine