Compound Detail
CHEMBL5532545
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CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN(C)C(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5532545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWSCBZOEAYIHQX-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
623.9
MW (Da)
10.49
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.78 | 7.7233 | 16.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 16.6 | nM | 7.78 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Adenosine receptor A3 | EC50 | = | 17.78 | nM | 7.75 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Adenosine receptor A3 | EC50 | = | 22.91 | nM | 7.64 | 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