Compound Detail
CHEMBL3143947
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CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)C(N)CC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)NCC(N)=O)cc3)=NC2N(CCC)C1=O
Basic Information
| ChEMBL ID | CHEMBL3143947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTXAYIODRXIIPR-IXQGETFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
896.0
MW (Da)
-0.80
ALogP
12
HBA
8
HBD
288.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor CHEMBL2111386 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor | Ki | = | 30.0 | nM | 7.52 | Ability to inhibit the binding of [3H]N6-phenylisopropyl adenosine to adenosine ... | 2441057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2441057 | 10.1021/jm00391a046 | Adenosine receptor | 1 |
| 2441057 | 10.1021/jm00391a046 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine