Compound Detail
CHEMBL1770558
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O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2ccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1770558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOCVBJOZHOAQQH-OXQOHEQNSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.86
ALogP
6
HBA
2
HBD
100.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
Ki 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.17 | 7.945 | 6.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 3.1 | nM | 8.51 | Displacement of [125I]-CGRP from human recombinant CGRP receptor | 21251825 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 6.7 | nM | 8.17 | Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated c... | 21251825 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated c... | 21251825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Calcitonin gene-related peptide type 1 receptor | 3 |
Data from ChEMBL 36 via Core Engine