Compound Detail
CHEMBL5082113
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CCCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5082113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDSGYDQSLJKTTP-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
3.21
ALogP
8
HBA
2
HBD
135.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.92 | 7.8067 | 12.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 12.02 | nM | 7.92 | Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... | 34120444 |
| Adenosine receptor A1 | Ki | = | 12.1 | nM | 7.92 | Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... | 34120444 |
| Adenosine receptor A1 | Ki | = | 26.0 | nM | 7.58 | Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... | 34120444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34120444 | 10.1021/acs.jmedchem.0c02169 | Adenosine receptor A1 | 8 |
| 34120444 | 10.1021/acs.jmedchem.0c02169 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine