Compound Detail
CHEMBL3143982
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C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@]1(C)O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3143982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAUJHHDMVNOAOD-CPJTVBMOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
0.65
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.64
IC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 23.0 | nM | 7.64 | Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine ... | 11881988 |
| Rattus norvegicus | IC50 | = | 65.0 | nM | 7.19 | Inhibition of Adenylyl cyclase activity in rat cortical membranes | 11881988 |
| Adenosine receptor A3 | Ki | = | 670.0 | nM | 6.17 | Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with ... | 11881988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881988 | 10.1021/jm0102755 | Rattus norvegicus | 2 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptor A1 | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptor A2a | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptor A3 | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptors; A1 & A2a | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptors; A1 & A3 | 1 |
| 11881988 | 10.1021/jm0102755 | Adenosine receptor A2a and A3 | 1 |
Data from ChEMBL 36 via Core Engine