Compound Detail
CHEMBL5188801
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Basic Information
| ChEMBL ID | CHEMBL5188801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQDWUHDIGLJGCG-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.95
ALogP
10
HBA
3
HBD
154.2
PSA (Ų)
0.18
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.83
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.83 | 7.83 | 14.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.19 | 6.19 | 641.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.6 | 5.6 | 2495.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 302.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1346.65 | nM | Mus musculus |
| MRT | 1.16 | hr | Mus musculus |
| T1/2 | 1.48 | 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 |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 14.7 | nM | 7.83 | Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillat... | 35390714 |
| Histone deacetylase 1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... | 35390714 |
| Adenosine receptor A1 | Ki | = | 641.0 | nM | 6.19 | Displacement of [3H]DPCPX from human A1AR incubated for 60 mins by scintillation... | 35390714 |
| Adenosine receptor A2b | Ki | = | 2495.5 | nM | 5.6 | Displacement of [3H]DPCPX from human A2BAR incubated for 60 mins by scintillatio... | 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 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Adenosine receptor A1 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Adenosine receptor A2b | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine