Compound Detail
CHEMBL419558
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL419558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVWBELVCANARRU-ALJNDBQTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
894.1
MW (Da)
-1.03
ALogP
10
HBA
9
HBD
302.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL3942 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | EC50 | = | 4000.0 | nM | 5.4 | Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GP... | 8759639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8759639 | 10.1021/jm960154i | Substance-P receptor | 1 |
| 8759639 | 10.1021/jm960154i | Substance-K receptor | 1 |
| 8759639 | 10.1021/jm960154i | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine