Compound Detail
CHEMBL3114467
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O=C(CC1SC(c2ccccc2)N(Cc2ccc(F)cc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3114467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTHVZNJMQCOYRT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
5.40
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.44
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Ki 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 7.25 | 7.25 | 56.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 6.12 | 6.12 | 750.0 | 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 | = | 56.0 | nM | 7.25 | Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes pr... | 24405707 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 750.0 | nM | 6.12 | 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