Compound Detail
CHEMBL5197839
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Basic Information
| ChEMBL ID | CHEMBL5197839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLLHVTPDCUZFDP-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.12
ALogP
8
HBA
3
HBD
132.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.62
Ki 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.52 | 6.52 | 301.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... | 35390714 |
| Adenosine receptor A2a | Ki | = | 301.0 | nM | 6.52 | 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 | 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