Compound Detail
CHEMBL126776
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CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(N)=O)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL126776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGNOZFBFCAKWQW-HWKKFYSMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
782.9
MW (Da)
-1.14
ALogP
10
HBA
10
HBD
284.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2304405 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 10.0 | nM | 8.0 | Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykini... | 1331450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331450 | 10.1021/jm00099a024 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine