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Compound Detail

CHEMBL4860183

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CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860183
Phase Preclinical
Structure Type MOL
InChI Key QTVOPLNICFPHFV-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
2.66
ALogP
7
HBA
5
HBD
141.3
PSA (Ų)
0.14
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 C24H30N6O4S
MW 498.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.98

Activity Summary

IC50 11 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacylase sirtuin-5, mitochondrial
CHEMBL2163183
 IC50 5.48 5.0673 3300.0 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 = 3300.0 nM 5.48 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 3341.95 nM 5.48 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 3360.0 nM 5.47 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 5040.0 nM 5.3 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 5470.0 nM 5.26 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 5450.0 nM 5.26 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 5920.0 nM 5.23 Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 18690.0 nM 4.73 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 11 uM Ac-Leu-Gl... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 29750.0 nM 4.53 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 33 uM Ac-Leu-Gl... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 30700.0 nM 4.51 Inhibition of human recombinant SIRT5 (34 to 269 residues) using 100 uM Ac-Leu-G... 34461505
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 32220.0 nM 4.49 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