Compound Detail
CHEMBL3288289
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NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3288289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABEOUDUTXXUZON-OIDHKYIRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
752.0
MW (Da)
4.39
ALogP
8
HBA
4
HBD
156.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.02
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | EC50 | 7.02 | 7.02 | 96.0 | 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 | = | 25.0 | nM | 7.6 | Displacement of [125I]-hCGRP from CGRP receptor in human SK-N-MC cell membranes ... | 24794104 |
| Calcitonin gene-related peptide type 1 receptor | EC50 | = | 96.0 | nM | 7.02 | Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibiti... | 24794104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24794104 | 10.1016/j.bmcl.2014.04.033 | Calcitonin gene-related peptide type 1 receptor | 2 |
Data from ChEMBL 36 via Core Engine