Compound Detail
CHEMBL3360202
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CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(CCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3360202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STJNSGYDFCDVJA-YWAAILJDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
955.0
MW (Da)
-1.59
ALogP
16
HBA
11
HBD
398.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 5.71 | 5.71 | 1949.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 1949.84 | nM | 5.71 | Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO... | 24983484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24983484 | 10.1021/jm401823z | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine