Compound Detail
CHEMBL3288290
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3288290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDBAKQVBPQKPKG-SZAHLOSFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
765.9
MW (Da)
3.22
ALogP
10
HBA
4
HBD
178.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | EC50 | 7.0 | 7.0 | 100.0 | 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 | = | 2.7 | nM | 8.57 | Displacement of [125I]-hCGRP from CGRP receptor in human SK-N-MC cell membranes ... | 24794104 |
| Calcitonin gene-related peptide type 1 receptor | EC50 | = | 100.0 | nM | 7.0 | 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