Compound Detail
CHEMBL99744
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Basic Information
| ChEMBL ID | CHEMBL99744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNADEQPEAWEFMV-WYMLVPIESA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
2.74
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.12 | 5.12 | 7520.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.1 | 5.06 | 7890.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.87 | 4.87 | 13600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 7520.0 | nM | 5.12 | Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... | 8917655 |
| Adenosine receptor A1 | Ki | = | 7520.0 | nM | 5.12 | Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... | 8709132 |
| Adenosine receptor A2a | Ki | = | 7890.0 | nM | 5.1 | Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... | 8917655 |
| Adenosine receptor A2a | Ki | = | 9560.0 | nM | 5.02 | Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... | 8709132 |
| Adenosine receptor A3 | Ki | = | 13600.0 | nM | 4.87 | Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... | 8917655 |
| Adenosine receptor A3 | Ki | = | 13600.0 | nM | 4.87 | Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... | 8709132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8917655 | 10.1021/jm960457c | Adenosine receptor A1 | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A2a | 1 |
| 8917655 | 10.1021/jm960457c | Adenosine receptor A3 | 1 |
| 8917655 | 10.1021/jm960457c | Unchecked | 1 |
| 8709132 | 10.1021/jm9600205 | Adenosine receptor A1 | 1 |
| 8709132 | 10.1021/jm9600205 | Adenosine receptor A2a | 1 |
| 8709132 | 10.1021/jm9600205 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine