Compound Detail
CHEMBL3828225
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CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(Cc3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL3828225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTKZLRNMMJFGPD-NSKWMCEGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
657.0
MW (Da)
11.14
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
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-1 CHEMBL4506 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of recombinant human GST-tagged SIRT1 overexpressed in Escherichia co... | 27153347 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of recombinant human GST-tagged SIRT2 overexpressed in Escherichia co... | 27153347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27396929 | 10.1016/j.bmc.2016.06.054 | Hepatocyte growth factor receptor | 2 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | NON-PROTEIN TARGET | 2 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | HepG2 | 1 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | AGS | 1 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | A549 | 1 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | HeLa | 1 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | HT-29 | 1 |
| 27153347 | 10.1016/j.ejmech.2016.04.063 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 27153347 | 10.1016/j.ejmech.2016.04.063 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine