Compound Detail
CHEMBL471358
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Cc1cc(C)c2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1
Basic Information
| ChEMBL ID | CHEMBL471358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHCAKWNVZUZGAU-HSZRJFAPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
1.60
ALogP
5
HBA
3
HBD
116.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.64
Ki 1 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 5.5 | nM | 8.26 | Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 c... | 18947992 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 23.0 | nM | 7.64 | 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 | 2 |
Data from ChEMBL 36 via Core Engine