Compound Detail
CHEMBL577915
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Basic Information
| ChEMBL ID | CHEMBL577915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVINXDUHMZXGJN-SDBHATRESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
0.69
ALogP
10
HBA
4
HBD
139.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.59 | 6.59 | 256.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.27 | 5.62 | 542.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.63 | 5.63 | 2320.0 | 1 |
| Adenosine deaminase CHEMBL2966 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 256.0 | nM | 6.59 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 19580286 |
| Adenosine receptor A2a | Ki | = | 542.0 | nM | 6.27 | Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m... | 19580286 |
| Adenosine receptor A3 | Ki | = | 2320.0 | nM | 5.63 | Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... | 19580286 |
| Adenosine deaminase | Ki | = | 5900.0 | nM | 5.23 | Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysi... | 21138280 |
| Adenosine receptor A2a | Ki | = | 10600.0 | nM | 4.97 | Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal memb... | 19580286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19580286 | 10.1021/jm900538v | Adenosine receptor A2a | 2 |
| 19580286 | 10.1021/jm900538v | Adenosine receptor A3 | 1 |
| 19580286 | 10.1021/jm900538v | Adenosine receptor A1 | 1 |
| 21138280 | 10.1021/jm101286g | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine