Compound Detail
CHEMBL3114476
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CN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL3114476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORQLPHMUPMGJPQ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
5.25
ALogP
6
HBA
1
HBD
79.4
PSA (Ų)
0.45
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1600000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 127.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 410820.38 | nM | Rattus norvegicus |
| F | 53.0 | % | 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 | = | 2.0 | nM | 8.7 | Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes pr... | 24405707 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibiti... | 24405707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24405707 | 10.1016/j.bmcl.2013.12.089 | Rattus norvegicus | 4 |
| 24405707 | 10.1016/j.bmcl.2013.12.089 | Calcitonin gene-related peptide type 1 receptor | 2 |
| 24405707 | 10.1016/j.bmcl.2013.12.089 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine