Compound Detail
CHEMBL603977
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C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL603977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJCRFGFGOJNWSD-IYFLQEEDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
0.87
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 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 50.0 | nM | 7.3 | Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to... | 9572897 |
| Adenosine receptor A1 | Ki | = | 50.0 | nM | 7.3 | Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine ... | 11881988 |
| Adenosine receptor A3 | Ki | = | 10000.0 | nM | 5.0 | Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)... | 9572897 |
| Adenosine receptor A3 | Ki | = | 10000.0 | nM | 5.0 | Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with ... | 11881988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572897 | 10.1021/jm9707737 | Unchecked | 3 |
| 9572897 | 10.1021/jm9707737 | Adenosine receptor A1 | 1 |
| 9572897 | 10.1021/jm9707737 | Adenosine receptor A2a | 1 |
| 9572897 | 10.1021/jm9707737 | Adenosine receptor A3 | 1 |
| 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