Compound Detail
CHEMBL414307
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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(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL414307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKKYIPCELZIPRY-RNXDXMLZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1303.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.1
Kd 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | Kd | 10.15 | 10.15 | 0.1 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | IC50 | 10.1 | 9.645 | 0.1 | 2 |
| Neuromedin-B receptor CHEMBL3636 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Bombesin receptor subtype-3 CHEMBL4080 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | Kd | = | 0.07 | nM | 10.15 | Equilibrium constant of compound for binding to the active sites in human PC-3 c... | 15634004 |
| Gastrin-releasing peptide receptor | IC50 | = | 0.08 | nM | 10.1 | Displacement of [125 I-Tyr4]BB from human gastrin releasing peptide receptor exp... | 15634004 |
| Gastrin-releasing peptide receptor | IC50 | = | 0.65 | nM | 9.19 | Inhibition of gastrin releasing peptide receptor expressed in human prostate can... | 15634004 |
| Neuromedin-B receptor | IC50 | = | 0.9 | nM | 9.05 | Inhibition of tachykinin receptor 3 expressed in human ileal carcinoid cells | 15634004 |
| Bombesin receptor subtype-3 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of bombesin subtype 3 receptor expressed in human lung carcinoids | 15634004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634004 | 10.1021/jm049437y | Gastrin-releasing peptide receptor | 2 |
| 15634004 | 10.1021/jm049437y | Neuromedin-B receptor | 1 |
| 15634004 | 10.1021/jm049437y | Bombesin receptor subtype-3 | 1 |
| 15634004 | 10.1021/jm049437y | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine