Compound Detail
CHEMBL3144091
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3144091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOFGDKLZKHQJPO-HTDJBETHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
996.2
MW (Da)
0.55
ALogP
16
HBA
10
HBD
314.1
PSA (Ų)
0.04
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor CHEMBL2111386 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Substance-P receptor CHEMBL4027 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor | Ki | = | 16.0 | nM | 7.8 | Ability to inhibit the binding of [3H]N6-phenylisopropyl adenosine to adenosine ... | 2441057 |
| Substance-P receptor | Ki | = | 2000.0 | nM | 5.7 | Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat t... | 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