Compound Detail
CHEMBL1092838
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CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CC5(C)CC(=O)Nc6cccc4c65)nc3cc1C2
Basic Information
| ChEMBL ID | CHEMBL1092838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPFRJWCFOHDGJV-GEVKEYJPSA-N |
2
Targets
4
Activities
3
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
2.87
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
EC50 1 meas. best 5.26
Ki 1 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.66 | 8.425 | 2.2 | 2 |
| Rhesus monkey CHEMBL614875 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.6 | mL.min-1.kg-1 | Macaca mulatta |
| F | 34.0 | % | Rattus norvegicus |
| F | 45.0 | % | Rattus norvegicus |
| F | 59.0 | % | Canis lupus familiaris |
| F | 38.0 | % | Macaca mulatta |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 6.1 | hr | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.52 | nM | 9.28 | Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpr... | 20299218 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 2.2 | nM | 8.66 | Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... | 20299218 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 6.5 | nM | 8.19 | Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... | 20299218 |
| Rhesus monkey | EC50 | = | 5500.0 | nM | 5.26 | Inhibition of capsaicin-induced vasodilation in orally dosed rhesus monkey | 20299218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20299218 | 10.1016/j.bmcl.2010.02.086 | Rattus norvegicus | 6 |
| 20299218 | 10.1016/j.bmcl.2010.02.086 | Rhesus monkey | 5 |
| 20299218 | 10.1016/j.bmcl.2010.02.086 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 20299218 | 10.1016/j.bmcl.2010.02.086 | Canis familiaris | 3 |
Data from ChEMBL 36 via Core Engine