Compound Detail
CHEMBL5202005
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Basic Information
| ChEMBL ID | CHEMBL5202005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEDJWZWKTKFZRY-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
4.14
ALogP
8
HBA
3
HBD
137.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.73
Ki 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.73 | 6.73 | 185.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillat... | 35390714 |
| Histone deacetylase 1 | IC50 | = | 185.5 | nM | 6.73 | Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... | 35390714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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