Compound Detail
CHEMBL217867
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CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](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)C(C)C)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL217867 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PIMDCSFYCNCKQH-MDJVWYHASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
966.1
MW (Da)
-2.37
ALogP
12
HBA
11
HBD
347.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 490.0 | nM | 6.31 | CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively ... | 9438028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438028 | 10.1021/jm970533r | Calcitonin gene-related peptide type 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine