Compound Detail
CHEMBL3105180
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Basic Information
| ChEMBL ID | CHEMBL3105180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGJWFIOKCCVGQF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
2.94
ALogP
6
HBA
1
HBD
67.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.35 | 4.35 | 45120.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.23 | 4.23 | 58430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 45120.0 | nM | 4.35 | Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319) after 45... | 24387981 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 58430.0 | nM | 4.23 | Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741) after 4... | 24387981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387981 | 10.1016/j.bmc.2013.12.029 | NAD-dependent protein deacetylase sirtuin-2 | 3 |
| 24387981 | 10.1016/j.bmc.2013.12.029 | NAD-dependent protein deacetylase sirtuin-1 | 2 |
| 24387981 | 10.1016/j.bmc.2013.12.029 | MDA-MB-468 | 1 |
| 24387981 | 10.1016/j.bmc.2013.12.029 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine