Compound Detail
CHEMBL571203
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O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12
Basic Information
| ChEMBL ID | CHEMBL571203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTPCIABSJKTYIF-DNVCBOLYSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.5
MW (Da)
3.69
ALogP
4
HBA
2
HBD
94.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Ki 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.48 | 8.22 | 3.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 35.0 | % | 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 | = | 1.7 | nM | 8.77 | Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexp... | 19818613 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 3.3 | nM | 8.48 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19818613 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 11.0 | nM | 7.96 | 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 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine