Compound Detail
CHEMBL213976
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O=C1CN(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL213976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDZHWPQHXAXFIG-QFIPXVFZSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
2.48
ALogP
5
HBA
2
HBD
114.4
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.54
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 7.54 | 6.91 | 29.0 | 2 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.0 | 7.0 | 100.0 | 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 | = | 29.0 | nM | 7.54 | Displacement of [125I]CGRP from human recombinant CGRP receptor | 16889959 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 100.0 | nM | 7.0 | Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP product... | 16889959 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 520.0 | nM | 6.28 | Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... | 19010673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16889959 | 10.1016/j.bmcl.2006.07.044 | Calcitonin gene-related peptide type 1 receptor | 2 |
| 19010673 | 10.1016/j.bmcl.2008.10.106 | Calcitonin gene-related peptide type 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine