Compound Detail
CHEMBL1935747
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Basic Information
| ChEMBL ID | CHEMBL1935747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCTPGWIOTVQRJJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
3.53
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.08 | 6.08 | 838.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in ... | 22204739 |
| Adenosine receptor A3 | IC50 | = | 75.0 | nM | 7.12 | Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimul... | 22204739 |
| Adenosine receptor A2a | Ki | = | 500.0 | nM | 6.3 | Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CH... | 22204739 |
| Adenosine receptor A1 | Ki | = | 800.0 | nM | 6.1 | Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... | 22204739 |
| Adenosine receptor A2b | IC50 | = | 838.0 | nM | 6.08 | Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... | 22204739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22204739 | 10.1016/j.bmc.2011.11.037 | Adenosine receptor A3 | 2 |
| 22204739 | 10.1016/j.bmc.2011.11.037 | Adenosine receptor A1 | 1 |
| 22204739 | 10.1016/j.bmc.2011.11.037 | Adenosine receptor A2a | 1 |
| 22204739 | 10.1016/j.bmc.2011.11.037 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine