Compound Detail
CHEMBL549503
ISOMER A Enter ChEMBL ID:
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O=C(CN1CC2CCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
Basic Information
| ChEMBL ID | CHEMBL549503 |
| Name | ISOMER A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXGFYYVWZKFRAD-SNCIIYAQSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
3.34
ALogP
5
HBA
3
HBD
103.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.52 | 8.08 | 3.0 | 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 | = | 1.1 | nM | 8.96 | Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpr... | 19577468 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 3.0 | nM | 8.52 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19577468 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19577468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19577468 | 10.1016/j.bmcl.2009.06.057 | Calcitonin gene-related peptide type 1 receptor | 3 |
Data from ChEMBL 36 via Core Engine