Compound Detail
CHEMBL165012
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Basic Information
| ChEMBL ID | CHEMBL165012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWOJSRICSKDKAW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
207.2
MW (Da)
1.00
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| NAD-dependent protein deacylase sirtuin-6 CHEMBL2163182 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL2289 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295557 | IC50 | 4.14 | 4.14 | 71600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | IC50 | = | 13000.0 | nM | 4.89 | Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalpreno... | 1347318 |
| NAD-dependent protein deacylase sirtuin-6 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor... | 32631504 |
| Beta-2 adrenergic receptor | IC50 | = | 56000.0 | nM | 4.25 | Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalp... | 1347318 |
| Replicase polyprotein 1ab | IC50 | = | 71600.0 | nM | 4.14 | Inhibition of MERS-CoV papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as s... | 30940566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32631504 | 10.1016/j.bmcl.2020.127215 | NAD-dependent protein deacylase sirtuin-6 | 2 |
| 1347318 | 10.1021/jm00082a016 | Beta-1 adrenergic receptor | 1 |
| 1347318 | 10.1021/jm00082a016 | Beta-2 adrenergic receptor | 1 |
| 30826292 | 10.1016/j.bmcl.2019.02.025 | Unchecked | 1 |
| 30940566 | 10.1016/j.bmc.2019.03.050 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine