Compound Detail
CHEMBL5561940
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CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5561940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFKVKNBAMQQNHO-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
623.9
MW (Da)
10.54
ALogP
5
HBA
3
HBD
91.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 8.01 | 7.55 | 9.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 9.772 | nM | 8.01 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Adenosine receptor A3 | EC50 | = | 43.65 | nM | 7.36 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Adenosine receptor A3 | EC50 | = | 52.48 | nM | 7.28 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38959401 | 10.1021/acs.jmedchem.4c00944 | Adenosine receptor A3 | 9 |
Data from ChEMBL 36 via Core Engine