Compound Detail
CHEMBL517467
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Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)c(=O)n2CC(=O)N(C)C
Basic Information
| ChEMBL ID | CHEMBL517467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBWHSDOEPJZMGV-PMERELPUSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.53
ALogP
7
HBA
2
HBD
118.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.06
Ki 1 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.06 | 8.725 | 0.9 | 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 | = | 0.21 | nM | 9.68 | Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... | 19010673 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.87 | nM | 9.06 | Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... | 19010673 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 4.1 | nM | 8.39 | Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... | 19010673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19010673 | 10.1016/j.bmcl.2008.10.106 | Calcitonin gene-related peptide type 1 receptor | 3 |
Data from ChEMBL 36 via Core Engine