Compound Detail
CHEMBL562069
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O=C(Cn1cc2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
Basic Information
| ChEMBL ID | CHEMBL562069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHUJTUBBBKNXQM-MHZLTWQESA-N |
1
Targets
3
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
3.16
ALogP
5
HBA
3
HBD
105.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.21
Ki 1 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.21 | 8.955 | 0.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | 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 | = | 0.12 | nM | 9.92 | Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpr... | 19577468 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.61 | nM | 9.21 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19577468 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RA... | 19577468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19577468 | 10.1016/j.bmcl.2009.06.057 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 19577468 | 10.1016/j.bmcl.2009.06.057 | Rattus norvegicus | 3 |
| 19577468 | 10.1016/j.bmcl.2009.06.057 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine