Compound Detail
CHEMBL1714005
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Basic Information
| ChEMBL ID | CHEMBL1714005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQPSWDRJQACIFU-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
1.08
ALogP
3
HBA
3
HBD
74.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 4.33 | 4.33 | 46500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.28 | 4.28 | 52300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous ... | 24900427 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 20300.0 | nM | 4.69 | Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous ... | 24900427 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 46500.0 | nM | 4.33 | Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluoresce... | 24900427 |
| A549 | IC50 | = | 52300.0 | nM | 4.28 | Cytotoxicity against human A549 cells by MTT assay | 22014995 |
| HeLa | IC50 | = | 63000.0 | nM | 4.2 | Cytotoxicity against human HeLa cells by MTT assay | 22014995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22014995 | 10.1016/j.ejmech.2011.10.004 | NON-PROTEIN TARGET | 2 |
| 22014995 | 10.1016/j.ejmech.2011.10.004 | Radical scavenging activity | 1 |
| 22014995 | 10.1016/j.ejmech.2011.10.004 | A549 | 1 |
| 22014995 | 10.1016/j.ejmech.2011.10.004 | HEp-2 | 1 |
| 22014995 | 10.1016/j.ejmech.2011.10.004 | HeLa | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 24986232 | 10.1016/j.bmc.2014.05.057 | Unchecked | 1 |
| 30929953 | 10.1016/j.bmcl.2019.03.022 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine