Compound Detail
CHEMBL465934
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O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
Basic Information
| ChEMBL ID | CHEMBL465934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPVWCAICMFQSJF-LJAQVGFWSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
3.21
ALogP
7
HBA
2
HBD
110.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.07
Ki 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.07 | 7.225 | 8.6 | 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 | = | 2.3 | nM | 8.64 | Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... | 19010673 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 8.6 | nM | 8.07 | Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpress... | 19010673 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 420.0 | nM | 6.38 | 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