Compound Detail
CHEMBL4172818
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Basic Information
| ChEMBL ID | CHEMBL4172818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHUDWRIFKGAOEZ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
2.33
ALogP
9
HBA
2
HBD
115.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.08
Ki 3 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 8.08 | 8.015 | 8.3 | 2 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.88 | 7.88 | 13.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.8 | 6.8 | 157.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 5.14 | nM | 8.29 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ... | 29909340 |
| Adenosine receptor A2a | IC50 | = | 8.27 | nM | 8.08 | Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells ... | 29909340 |
| Adenosine receptor A2a | IC50 | = | 11.3 | nM | 7.95 | Antagonist activity against human adenosine A2A receptor expressed in CHO cells ... | 29909340 |
| Adenosine receptor A2b | IC50 | = | 13.2 | nM | 7.88 | Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells ... | 29909340 |
| Adenosine receptor A1 | Ki | = | 25.0 | nM | 7.6 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 29909340 |
| Adenosine receptor A3 | Ki | = | 157.0 | nM | 6.8 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 29909340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A2a | 5 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A3 | 2 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A2b | 2 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A1 | 2 |
Data from ChEMBL 36 via Core Engine