Compound Detail
CHEMBL455670
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CN(C)C(=O)CCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL455670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYWRTYIKIIRBJZ-HHHXNRCGSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
1.33
ALogP
7
HBA
2
HBD
125.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Ki 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.62 | 7.57 | 24.0 | 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 | = | 9.6 | nM | 8.02 | Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 c... | 18947992 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... | 18947992 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... | 18947992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18947992 | 10.1016/j.bmcl.2008.10.019 | Calcitonin gene-related peptide type 1 receptor | 3 |
Data from ChEMBL 36 via Core Engine