Compound Detail
CHEMBL237849
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O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL237849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JATCZIYRLPWDHO-DNVCBOLYSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
3.39
ALogP
5
HBA
2
HBD
103.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.3 | 8.06 | 5.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 25.0 | % | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells | 17929795 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 5.0 | nM | 8.3 | Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP... | 17929795 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 15.0 | nM | 7.82 | 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 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine