Compound Detail
CHEMBL5183907
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NC(=O)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL5183907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPONHBIIXAVKPD-DACRQWOZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
0.09
ALogP
11
HBA
5
HBD
177.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.71
Ki 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 7.71 | 7.71 | 19.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 19.5 | nM | 7.71 | Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... | 36270633 |
| Adenosine receptor A1 | Ki | = | 1258.93 | nM | 5.9 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36270633 | 10.1021/acs.jmedchem.2c01414 | Adenosine receptor A1 | 3 |
Data from ChEMBL 36 via Core Engine