Compound Detail
CHEMBL3740631
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Basic Information
| ChEMBL ID | CHEMBL3740631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKUSXAFRJQEBAZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.2
MW (Da)
3.19
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.45 | 6.45 | 358.0 | 1 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 6.19 | 6.19 | 650.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.76 | 5.76 | 1740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | - |
| Adenosine receptor A1 | Ki | = | 358.0 | nM | 6.45 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | - |
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 650.0 | nM | 6.19 | Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cel... | - |
| Adenosine receptor A2b | Ki | = | 1740.0 | nM | 5.76 | Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00034C | Adenosine receptor A1 | 1 |
| - | 10.1039/C5MD00034C | Adenosine receptor A2a | 1 |
| - | 10.1039/C5MD00034C | Adenosine receptor A2b | 1 |
| - | 10.1039/C5MD00034C | Transmembrane domain-containing protein TMIGD3 | 1 |
Data from ChEMBL 36 via Core Engine