Compound Detail
CHEMBL100003
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Basic Information
| ChEMBL ID | CHEMBL100003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCFUFMMLEUYHMD-OWBHPGMISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
3.13
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.19 | 5.19 | 6510.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.09 | 5.09 | 8170.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 6510.0 | nM | 5.19 | Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... | 8709132 |
| Adenosine receptor A1 | Ki | = | 8170.0 | nM | 5.09 | Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... | 8709132 |
| Adenosine receptor A2a | Ki | = | 11500.0 | nM | 4.94 | Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... | 8709132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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