Compound Detail
CHEMBL1770720
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O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)O1
Basic Information
| ChEMBL ID | CHEMBL1770720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTBFNPPRRNOXIX-IIBYNOLFSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
590.5
MW (Da)
5.54
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.39
Ki 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.39 | 9.045 | 0.4 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 33.0 | % | Rattus norvegicus |
| F | 28.0 | % | Canis lupus familiaris |
| F | 17.0 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.07 | nM | 10.15 | Displacement of [125I]-CGRP from human recombinant CGRP receptor | 21251825 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.41 | nM | 9.39 | Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated c... | 21251825 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated c... | 21251825 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human ERG | 21251825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Rhesus monkey | 2 |
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Rattus norvegicus | 1 |
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Unchecked | 1 |
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Canis familiaris | 1 |
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine