Compound Detail
CHEMBL67199
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Basic Information
| ChEMBL ID | CHEMBL67199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCMZIPWCRGOWEV-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
177.2
MW (Da)
0.99
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.39
IC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
| Phosphatidylinositol 4-kinase, PI4K CHEMBL2096619 | Ki | 4.99 | 4.99 | 10300.0 | 1 |
| Phosphatidylinositol 4-kinase, PI4K CHEMBL2096619 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 4100.0 | nM | 5.39 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 19282184 |
| Adenosine receptor A1 | Ki | = | 4300.0 | nM | 5.37 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 19282184 |
| Phosphatidylinositol 4-kinase, PI4K | Ki | = | 10300.0 | nM | 4.99 | Binding affinity (Ki) against human phosphatidylinositol 4-kinase | 2165159 |
| Phosphatidylinositol 4-kinase, PI4K | IC50 | = | 14900.0 | nM | 4.83 | Inhibitory activity (IC50) against human phosphatidylinositol 4-kinase at the AT... | 2165159 |
| Adenosine receptor A2b | Ki | = | 16000.0 | nM | 4.8 | Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... | 19282184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2165159 | 10.1021/jm00170a005 | Phosphatidylinositol 4-kinase, PI4K | 2 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A1 | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A2a | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A2b | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine