Compound Detail
CHEMBL5074615
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CCCCn1c(=O)c2nc(C34CCC(C(=O)OC)(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)O)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5074615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGNRNVGHLCUHJM-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
2.52
ALogP
10
HBA
3
HBD
182.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.04 | 6.8467 | 92.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 92.0 | nM | 7.04 | Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... | 34120444 |
| Adenosine receptor A1 | Ki | = | 177.83 | nM | 6.75 | Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... | 34120444 |
| Adenosine receptor A1 | Ki | = | 179.0 | nM | 6.75 | Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... | 34120444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34120444 | 10.1021/acs.jmedchem.0c02169 | Adenosine receptor A1 | 6 |
| 34120444 | 10.1021/acs.jmedchem.0c02169 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine