Compound Detail
CHEMBL5557501
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CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)NCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5557501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHNKEXLAMUNCKG-ZBJSNUHESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.8
MW (Da)
7.97
ALogP
5
HBA
4
HBD
108.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.7 | 7.3933 | 19.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 19.95 | nM | 7.7 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Adenosine receptor A3 | EC50 | = | 53.7 | nM | 7.27 | Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... | 38959401 |
| Adenosine receptor A3 | EC50 | = | 61.66 | nM | 7.21 | 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 | 11 |
Data from ChEMBL 36 via Core Engine