Compound Detail
CHEMBL87459
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Basic Information
| ChEMBL ID | CHEMBL87459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVFIFVMFYLZJBZ-IKYDMHQPSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
0.40
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.72
IC50 2 meas. best 7.66
Ki 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 4.93 | 4.93 | 11748.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 4.91 | 4.91 | 12302.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 1.905 | nM | 8.72 | In vitro effect on coronary vasodilation in guinea pig heart. | 1469687 |
| Adenosine A2 receptor | IC50 | = | 22.0 | nM | 7.66 | Concentration required for 50% inhibition of [3H]NECA binding on rat brain adeno... | 1875349 |
| Adenosine receptor A1 | IC50 | = | 11748.0 | nM | 4.93 | Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adeno... | 1875349 |
| Adenosine receptor A1 | Ki | = | 12000.0 | nM | 4.92 | Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... | 1738138 |
| Adenosine receptor A1 | EC50 | = | 12302.69 | nM | 4.91 | In vitro prolonging of the stimulus-QRS interval in guinea pig heart. | 1469687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875349 | 10.1021/jm00112a035 | Rattus norvegicus | 23 |
| 1469687 | 10.1021/jm00102a007 | Adenosine receptor A1 | 1 |
| 1469687 | 10.1021/jm00102a007 | Adenosine A2 receptor | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptor A1 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine A2 receptor | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptors; A1 & A2 | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine receptor A1 | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine A2 receptor | 1 |
| 1875349 | 10.1021/jm00112a035 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine