Compound Detail
CHEMBL1770729
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CC1(c2cnc3n2C[C@H](c2cccc(F)c2F)CC[C@H]3NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)CCCO1
Basic Information
| ChEMBL ID | CHEMBL1770729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAMDENMMQUEDNW-OORMIDIWSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
5.46
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.42
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.68
Ki 1 meas. best 10.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.44 | 10.44 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.68 | 9.4 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 8.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.036 | nM | 10.44 | Displacement of [125I]-CGRP from human recombinant CGRP receptor | 21251825 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.21 | nM | 9.68 | Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated c... | 21251825 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.76 | nM | 9.12 | 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 |
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Rattus norvegicus | 1 |
| 21251825 | 10.1016/j.bmcl.2010.12.054 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine