Compound Detail
CHEMBL605034
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CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@](C)(O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL605034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLUKUGWIZSNCTC-LAQKVYDXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.3
MW (Da)
0.80
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.59 | 6.59 | 254.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.81 | 5.81 | 1533.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 254.0 | nM | 6.59 | Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to... | 9572897 |
| Adenosine receptor A3 | Ki | = | 320.0 | nM | 6.5 | Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)... | 9572897 |
| Adenosine receptor A2a | Ki | = | 1533.0 | nM | 5.81 | Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 b... | 9572897 |
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 |
Data from ChEMBL 36 via Core Engine