Compound Detail
CHEMBL488082
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COC(=O)Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2cc(C)cc(C)c21
Basic Information
| ChEMBL ID | CHEMBL488082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVWHBSJZSHVOSH-AREMUKBSSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
1.25
ALogP
8
HBA
2
HBD
131.7
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 8.25
Ki 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.25 | 7.535 | 5.6 | 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 | = | 2.1 | nM | 8.68 | Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 c... | 18947992 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 5.6 | nM | 8.25 | Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... | 18947992 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 150.0 | nM | 6.82 | 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