Compound Detail
CHEMBL66919
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CCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(CCCCNC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)cc3)[nH]c2n(CC)c1=O
Basic Information
| ChEMBL ID | CHEMBL66919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWGIPRHFVJEOKJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
762.9
MW (Da)
3.19
ALogP
12
HBA
5
HBD
216.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 180.0 | nM | 6.75 | Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex ... | 3806597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3806597 | 10.1021/jm00384a037 | Adenosine A2 receptor | 1 |
| 3806597 | 10.1021/jm00384a037 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine