Compound Detail
CHEMBL3114470
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CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1F
Basic Information
| ChEMBL ID | CHEMBL3114470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OABJCMQAAHAZQG-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
5.63
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.50
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Ki 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 54.0 | nM | 7.27 | Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes pr... | 24405707 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 180.0 | nM | 6.75 | 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 | Calcitonin gene-related peptide type 1 receptor | 2 |
Data from ChEMBL 36 via Core Engine