Compound Detail
CHEMBL591710
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Basic Information
| ChEMBL ID | CHEMBL591710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKMNLKQUUGRBCM-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
4.89
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.24
IC50 2 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 7.59 | 7.565 | 25.4 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.26 | 7.26 | 54.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.68 | 6.68 | 208.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.46 | 6.46 | 348.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.18 | 6.18 | 662.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 5.77 | nM | 8.24 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane | 20188574 |
| Adenosine receptor A1 | IC50 | = | 25.4 | nM | 7.59 | Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membr... | 20188574 |
| Adenosine receptor A1 | IC50 | = | 28.8 | nM | 7.54 | Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membr... | 20188574 |
| Adenosine receptor A1 | Ki | = | 54.3 | nM | 7.26 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 20188574 |
| Adenosine receptor A3 | Ki | = | 208.0 | nM | 6.68 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... | 20188574 |
| Adenosine receptor A2a | Ki | = | 348.0 | nM | 6.46 | Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cell... | 20188574 |
| Adenosine receptor A2a | Ki | = | 662.0 | nM | 6.18 | Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membr... | 20188574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A1 | 5 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A2b | 2 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A2a | 2 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine