Compound Detail
CHEMBL570746
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O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
Basic Information
| ChEMBL ID | CHEMBL570746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCACDZUECGFLCL-DNVCBOLYSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
567.5
MW (Da)
4.26
ALogP
5
HBA
2
HBD
103.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.57
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.57 | 8.23 | 2.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 37.0 | % | 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 | = | 1.1 | nM | 8.96 | Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexp... | 19818613 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 2.7 | nM | 8.57 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19818613 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19818613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19818613 | 10.1016/j.bmcl.2009.09.066 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 19818613 | 10.1016/j.bmcl.2009.09.066 | Liver microsomes | 2 |
| 19818613 | 10.1016/j.bmcl.2009.09.066 | Rattus norvegicus | 1 |
| 19818613 | 10.1016/j.bmcl.2009.09.066 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine