Compound Detail
CHEMBL54622
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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)CCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL54622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCHZNZRDPVGELR-DZUOILHNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
697.9
MW (Da)
0.55
ALogP
8
HBA
7
HBD
214.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL3942 | EC50 | 8.16 | 8.16 | 6.9 | 1 |
| Substance-K receptor CHEMBL4554 | EC50 | 8.15 | 8.15 | 7.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | EC50 | = | 6.9 | nM | 8.16 | Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitu... | 1694545 |
| Substance-K receptor | EC50 | = | 7.1 | nM | 8.15 | Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae | 1694545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1694545 | 10.1021/jm00169a003 | Substance-P receptor | 1 |
| 1694545 | 10.1021/jm00169a003 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine