Compound Detail
CHEMBL1910947
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Basic Information
| ChEMBL ID | CHEMBL1910947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVYJHWNDILNUCV-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.3
MW (Da)
2.69
ALogP
5
HBA
2
HBD
99.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.57
IC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide 1 CHEMBL5293 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Calcitonin gene-related peptide 1 CHEMBL5293 | Ki | 5.57 | 5.39 | 2700.0 | 3 |
| Calcitonin gene-related peptide 1 CHEMBL5735 | Ki | 5.17 | 5.17 | 6800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 26.0 | % | Rattus norvegicus |
| F | 13.0 | % | Canis lupus familiaris |
| T1/2 | 5.4 | hr | Rattus norvegicus |
| T1/2 | 7.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide 1 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGR... | 21982500 |
| Calcitonin gene-related peptide 1 | Ki | = | 2700.0 | nM | 5.57 | Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell me... | 21982500 |
| Calcitonin gene-related peptide 1 | Ki | = | 3300.0 | nM | 5.48 | Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell me... | 21982500 |
| Calcitonin gene-related peptide 1 | Ki | = | 6800.0 | nM | 5.17 | Inhibition of rat CGRP | 21982500 |
| Calcitonin gene-related peptide 1 | Ki | = | 7500.0 | nM | 5.12 | Inhibition of human CGRP receptor expressed in huamn HEK293 cells coexpressing C... | 21982500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21982500 | 10.1016/j.bmcl.2011.09.056 | Calcitonin gene-related peptide 1 | 7 |
| 21982500 | 10.1016/j.bmcl.2011.09.056 | Rattus norvegicus | 4 |
| 21982500 | 10.1016/j.bmcl.2011.09.056 | Canis familiaris | 4 |
Data from ChEMBL 36 via Core Engine