Compound Detail
CHEMBL3754317
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Basic Information
| ChEMBL ID | CHEMBL3754317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHCRUCFKSJDMPS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
4.40
ALogP
4
HBA
1
HBD
58.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.37 | 4.37 | 42900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of recombinant human C-terminal His-tagged SIRT2 (13 to 319 residues)... | - |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 42900.0 | nM | 4.37 | Inhibition of recombinant human N-terminal GST-tagged SIRT1 (193 to 741 residues... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00307E | NAD-dependent protein deacetylase sirtuin-2 | 5 |
| - | 10.1039/C5MD00307E | NAD-dependent protein deacetylase sirtuin-1 | 5 |
| - | 10.1039/C5MD00307E | ADMET | 2 |
| - | 10.1039/C5MD00307E | No relevant target | 1 |
| - | 10.1039/C5MD00307E | CCRF-CEM | 1 |
| - | 10.1039/C5MD00307E | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C5MD00307E | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine