Compound Detail
CHEMBL407782
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CC(=O)N[C@@H]1[C@@H](CO)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL407782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQEFLVMIHQVSAK-GGAOQEPGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
961.0
MW (Da)
-3.86
ALogP
13
HBA
13
HBD
347.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 2.512 | nM | 8.6 | Binding affinity towards Tachykinin receptor 2 | 11063600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063600 | 10.1021/jm0010217 | Substance-K receptor | 10 |
Data from ChEMBL 36 via Core Engine