Compound Detail
CHEMBL403317
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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)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](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL403317 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YPFNACALNKVZNK-MFNIMNRCSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
1132.3
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.39
Ki 2 meas. best 10.17
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-B receptor CHEMBL3636 | Ki | 10.17 | 10.17 | 0.1 | 1 |
| Neuromedin-B receptor CHEMBL4440 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | EC50 | 7.39 | 7.39 | 41.0 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | Ki | 7.25 | 7.25 | 56.0 | 1 |
| Neuromedin-B receptor CHEMBL3636 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-B receptor | Ki | = | 0.068 | nM | 10.17 | Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty... | 9873586 |
| Neuromedin-B receptor | IC50 | = | 0.7 | nM | 9.15 | Displacement of [125I]-NMB from NMB receptor in rat C6 cells | - |
| Gastrin-releasing peptide receptor | EC50 | = | 41.0 | nM | 7.39 | Effective concentration required against gastrin releasing peptide receptor (GRP... | 12723954 |
| Gastrin-releasing peptide receptor | Ki | = | 56.0 | nM | 7.25 | In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Ty... | 9873586 |
| Neuromedin-B receptor | EC50 | = | 120.0 | nM | 6.92 | Effective concentration required against nueromedin B receptor (NMB-R) in CHO ce... | 12723954 |
| Bombesin receptor subtype-3 | EC50 | = | 4500.0 | nM | 5.35 | Effective concentration required against human bombesin receptor 3 (BRS-3) in CH... | 12723954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12723954 | 10.1021/jm0210921 | Neuromedin-B receptor | 1 |
| 12723954 | 10.1021/jm0210921 | Gastrin-releasing peptide receptor | 1 |
| 12723954 | 10.1021/jm0210921 | Bombesin receptor subtype-3 | 1 |
| 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 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
Data from ChEMBL 36 via Core Engine