Compound Detail
CHEMBL217806
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CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc21
Basic Information
| ChEMBL ID | CHEMBL217806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPYSBGBVQBZGHC-ZJDGCUJOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.28
ALogP
4
HBA
2
HBD
101.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 40.0 | nM | 7.4 | Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex | 17125265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125265 | 10.1021/jm060539t | Adenosine receptor A1 | 1 |
| 17125265 | 10.1021/jm060539t | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine