Compound Detail
CHEMBL314375
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL314375 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HGMWCLNMIBXTTP-RGLUZXIKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
982.2
MW (Da)
-1.57
ALogP
12
HBA
12
HBD
363.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin-releasing peptide receptor CHEMBL4959 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Neuromedin-B receptor CHEMBL3636 | Ki | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin-releasing peptide receptor | Ki | = | 0.7 | nM | 9.15 | In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Ty... | 9873586 |
| Neuromedin-B receptor | Ki | = | 2.1 | nM | 8.68 | Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty... | 9873586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873586 | 10.1016/s0960-894x(98)00462-4 | Neuromedin-B receptor | 1 |
| 9873586 | 10.1016/s0960-894x(98)00462-4 | Gastrin-releasing peptide receptor | 1 |
Data from ChEMBL 36 via Core Engine