Compound Detail
CHEMBL203998
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Basic Information
| ChEMBL ID | CHEMBL203998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQZFCYATTXZYSI-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
1.55
ALogP
9
HBA
2
HBD
142.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.46
IC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HE... | 16509587 |
| Adenosine receptor A2a | Ki | = | 110.0 | nM | 6.96 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... | 16509587 |
| Adenosine receptor A2b | IC50 | = | 320.0 | nM | 6.5 | Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human ad... | 16509587 |
| Adenosine receptor A1 | Ki | = | 800.0 | nM | 6.1 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 16509587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509587 | 10.1021/jm051147+ | Adenosine receptor A1 | 1 |
| 16509587 | 10.1021/jm051147+ | Adenosine receptor A2a | 1 |
| 16509587 | 10.1021/jm051147+ | Adenosine receptor A2b | 1 |
| 16509587 | 10.1021/jm051147+ | Adenosine receptor A3 | 1 |
| 16509587 | 10.1021/jm051147+ | Adenosine receptors; A1 & A3 | 1 |
| 16509587 | 10.1021/jm051147+ | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine