Compound Detail
CHEMBL1770728
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
CCC(CC)(OC)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
Basic Information
| ChEMBL ID | CHEMBL1770728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWXFYEPANAYTFG-HYBUGGRVSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
6.10
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Ki 1 meas. best 10.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.41 | 10.41 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.6 | 9.49 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.039 | nM | 10.41 | Displacement of [125I]-CGRP from human recombinant CGRP receptor | 21251825 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.25 | nM | 9.6 | Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated c... | 21251825 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.42 | nM | 9.38 | Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated c... | 21251825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine