Compound Detail
CHEMBL9335
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCC(C)=O)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL9335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMZHXHLUWQMSHF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
2.13
ALogP
9
HBA
3
HBD
157.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 6.2 | nM | 8.21 | Affinity for Adenosine A1 receptor using [125I]APNEA in calf brain. | 2709373 |
| Adenosine receptor A1 | Ki | = | 44.0 | nM | 7.36 | Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[... | 2709373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2709373 | 10.1021/jm00125a019 | Adenosine receptor A1 | 3 |
Data from ChEMBL 36 via Core Engine