Compound Detail
CHEMBL339391
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CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@@H]2C1=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL339391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URIRKOHAMZPMCD-ZOLLQGMZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
764.0
MW (Da)
1.77
ALogP
8
HBA
5
HBD
197.0
PSA (Ų)
0.12
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL4554 | EC50 | 6.25 | 6.25 | 566.0 | 1 |
| Substance-P receptor CHEMBL3942 | EC50 | 5.43 | 5.43 | 3732.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | EC50 | = | 566.0 | nM | 6.25 | In vitro agonistic activity against tachykinin receptor 2 of rat colon musculari... | 1331460 |
| Substance-P receptor | EC50 | = | 3732.0 | nM | 5.43 | In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum lo... | 1331460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331460 | 10.1021/jm00100a027 | Substance-P receptor | 1 |
| 1331460 | 10.1021/jm00100a027 | Substance-K receptor | 1 |
| 1331460 | 10.1021/jm00100a027 | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine