Compound Detail
CHEMBL237664
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CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL237664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYZZXEJCRLEDGT-DNVCBOLYSA-N |
1
Targets
3
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
2.75
ALogP
5
HBA
2
HBD
103.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Ki 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.1 | 7.88 | 8.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.1 | mL.min-1.kg-1 | Macaca mulatta |
| F | 12.0 | % | Rattus norvegicus |
| F | 60.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | 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 | = | 2.7 | nM | 8.57 | Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells | 17929795 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP... | 17929795 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 22.0 | nM | 7.66 | Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP... | 17929795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17929795 | 10.1021/jm070668p | Calcitonin gene-related peptide type 1 receptor | 4 |
| 17929795 | 10.1021/jm070668p | Rhesus monkey | 3 |
| 17929795 | 10.1021/jm070668p | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine