Compound Detail
CHEMBL5203105
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Basic Information
| ChEMBL ID | CHEMBL5203105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRWJZCORCAMKGM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5176737 |
| Active Moiety | CHEMBL5176737 |
4
Targets
6
Activities
3
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
318.3
MW (Da)
1.79
ALogP
6
HBA
2
HBD
98.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.09
EC50 1 meas. best 6.93
IC50 1 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 10.09 | 10.09 | 0.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.39 | 7.39 | 40.6 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.93 | 6.93 | 118.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.9 | 5.9 | 1261.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 40647.21 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 21181.88 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.41 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 62260.48 | nM | Rattus norvegicus |
| Cmax | 129232.9 | nM | Rattus norvegicus |
| F | 52.11 | % | Rattus norvegicus |
| T1/2 | 0.53 | hr | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 0.8833 | hr | Rattus norvegicus |
| Tmax | 0.33 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.081 | nM | 10.09 | Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane... | 35714367 |
| Adenosine receptor A1 | Ki | = | 7.4 | nM | 8.13 | Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane ass... | 35714367 |
| Adenosine receptor A2a | IC50 | = | 10.5 | nM | 7.98 | Antagonist activity at A2AAR in human HEK293 cells assessed as inhibition of CGS... | 35714367 |
| Adenosine receptor A2b | Ki | = | 40.6 | nM | 7.39 | Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cells membrane as... | 35714367 |
| Adenosine receptor A2a | EC50 | = | 118.7 | nM | 6.93 | Antagonist activity at A2AAR in human T -cells assessed as increase in IL-2 prod... | 35714367 |
| Adenosine receptor A3 | Ki | = | 1261.2 | nM | 5.9 | Displacement of [3H]HEMADO from human A3AR expressed in CHO-K1 cells membrane as... | 35714367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35714367 | 10.1021/acs.jmedchem.2c00101 | ADMET | 26 |
| 35714367 | 10.1021/acs.jmedchem.2c00101 | Mus musculus | 5 |
| 35714367 | 10.1021/acs.jmedchem.2c00101 | Adenosine receptor A2a | 3 |
| 35714367 | 10.1021/acs.jmedchem.2c00101 | Unchecked | 2 |
| 35714367 | 10.1021/acs.jmedchem.2c00101 | Adenosine receptor A1 | 1 |
| 35714367 | 10.1021/acs.jmedchem.2c00101 | Adenosine receptor A2b | 1 |
| 35714367 | 10.1021/acs.jmedchem.2c00101 | Adenosine receptor A3 | 1 |
| 35714367 | 10.1021/acs.jmedchem.2c00101 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine