Compound Detail
CHEMBL571459
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O=C1Nc2ccccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
Basic Information
| ChEMBL ID | CHEMBL571459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBIBSZVZIAZPBO-IIBYNOLFSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
566.5
MW (Da)
4.86
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Ki 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.22 | 6.66 | 60.0 | 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 | = | 46.0 | nM | 7.34 | Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexp... | 19818613 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 60.0 | nM | 7.22 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19818613 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 792.0 | nM | 6.1 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19818613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19818613 | 10.1016/j.bmcl.2009.09.066 | Calcitonin gene-related peptide type 1 receptor | 3 |
Data from ChEMBL 36 via Core Engine