Compound Detail
CHEMBL5208818
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Basic Information
| ChEMBL ID | CHEMBL5208818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZNUGYXIXXNAOC-VOTSOKGWSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
2.24
ALogP
8
HBA
3
HBD
132.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.08
Ki 1 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.88 | 6.88 | 130.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 182.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 323.08 | nM | Mus musculus |
| MRT | 9.54 | hr | Mus musculus |
| T1/2 | 7.53 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 8.4 | nM | 8.08 | Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... | 35390714 |
| Adenosine receptor A2a | Ki | = | 130.3 | nM | 6.88 | Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillat... | 35390714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35390714 | 10.1016/j.ejmech.2022.114326 | ADMET | 6 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Adenosine receptor A2a | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Histone deacetylase 1 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | MC-38 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | CT26 | 1 |
Data from ChEMBL 36 via Core Engine