Compound Detail
CHEMBL415453
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O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3cnccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL415453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOCATQIHRLYPTR-VWLOTQADSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
4.26
ALogP
7
HBA
2
HBD
116.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.86
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 6.16 | 6.16 | 685.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 5.86 | 5.86 | 1381.0 | 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 | = | 685.0 | nM | 6.16 | Displacement of [125I]CGRP from human recombinant CGRP receptor | 16889959 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 1381.0 | nM | 5.86 | Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP product... | 16889959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16889959 | 10.1016/j.bmcl.2006.07.044 | Calcitonin gene-related peptide type 1 receptor | 2 |
Data from ChEMBL 36 via Core Engine