Compound Detail
CHEMBL406459
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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL406459 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SQQZSWBNZZDEAJ-ILJNECBNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1170.3
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.87
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 7.87 | 7.495 | 13.6 | 2 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 6.8 | 6.8 | 159.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 13.6 | nM | 7.87 | Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblast... | 16420047 |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 76.8 | nM | 7.12 | Displacement of [125I-Tyr10] from halphaCGRP expressed in human neuroblastoma SK... | 16420047 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 159.0 | nM | 6.8 | CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively ... | 9438028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420047 | 10.1021/jm050613s | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 2 |
| 9438028 | 10.1021/jm970533r | Calcitonin gene-related peptide type 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine