Compound Detail
CHEMBL4464176
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N(C)c4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL4464176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBUOCDGSBFEIOR-DDDALXFXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.3
MW (Da)
1.93
ALogP
8
HBA
3
HBD
116.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 10.2 | 9.8667 | 0.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 0.0631 | nM | 10.2 | Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum st... | 29939744 |
| Adenosine receptor A3 | EC50 | = | 0.1585 | nM | 9.8 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | 29939744 |
| Adenosine receptor A3 | EC50 | = | 0.2512 | nM | 9.6 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | 29939744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29939744 | 10.1021/acs.jmedchem.8b00435 | Adenosine receptor A3 | 8 |
Data from ChEMBL 36 via Core Engine