Compound Detail
CHEMBL4640752
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Basic Information
| ChEMBL ID | CHEMBL4640752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLDVXYDNCAZWFP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
358.2
MW (Da)
2.34
ALogP
6
HBA
1
HBD
85.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.39 | 4.39 | 40300.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.11 | 4.11 | 77100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 40300.0 | nM | 4.39 | Inhibition of SIRT1 deacetylation activity (unknown origin) using H3K9Ac (4 to 1... | 32061485 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of SIRT3 deacetylation activity (unknown origin) using H3K9Ac (4 to 1... | 32061485 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 77100.0 | nM | 4.11 | Inhibition of SIRT2 deacetylation activity (unknown origin) using H3K9Ac ( 4 to ... | 32061485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32061485 | 10.1016/j.bmc.2020.115353 | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| 32061485 | 10.1016/j.bmc.2020.115353 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 32061485 | 10.1016/j.bmc.2020.115353 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 32061485 | 10.1016/j.bmc.2020.115353 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine