Compound Detail
CHEMBL241987
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Basic Information
| ChEMBL ID | CHEMBL241987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISMLHIIGSRUCOQ-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
261.3
MW (Da)
2.87
ALogP
3
HBA
1
HBD
50.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.51
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.51 | 7.51 | 30.8 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.69 | 6.69 | 203.0 | 2 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 30.8 | nM | 7.51 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor ex... | 10956220 |
| Adenosine receptor A3 | Ki | = | 30.8 | nM | 7.51 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 21616671 |
| Adenosine receptor A1 | Ki | = | 203.0 | nM | 6.69 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 17665891 |
| Adenosine receptor A1 | Ki | = | 203.0 | nM | 6.69 | Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... | 21616671 |
| Adenosine receptor A1 | Ki | = | 2100.0 | nM | 5.68 | Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brai... | 10956220 |
| Adenosine receptor A2a | Ki | = | 8600.0 | nM | 5.07 | Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bo... | 10956220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956220 | 10.1021/jm000936i | Adenosine receptor A1 | 1 |
| 10956220 | 10.1021/jm000936i | Adenosine receptor A2a | 1 |
| 10956220 | 10.1021/jm000936i | Adenosine receptor A3 | 1 |
| 17665891 | 10.1021/jm070123v | Adenosine receptor A1 | 1 |
| 17665891 | 10.1021/jm070123v | Adenosine receptor A2a | 1 |
| 21616671 | 10.1016/j.bmc.2011.05.001 | Adenosine receptor A3 | 1 |
| 21616671 | 10.1016/j.bmc.2011.05.001 | Adenosine receptor A1 | 1 |
| 21616671 | 10.1016/j.bmc.2011.05.001 | Adenosine receptor A2b | 1 |
| 21616671 | 10.1016/j.bmc.2011.05.001 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine