Compound Detail
CHEMBL3354673
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3354673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPRGZRFECLBYKZ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
303.3
MW (Da)
3.26
ALogP
2
HBA
3
HBD
77.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.0
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; agonist GABA site CHEMBL2109244 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 7.0 | 7.0 | 100.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 11.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 0.9 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 100.0 | nM | 7.0 | Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after... | 25441013 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 100.0 | nM | 7.0 | Corrector activity at CFTR mutant (unknown origin) by phenotypic screening assay | 25384240 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 100.0 | nM | 7.0 | Potentiation of CFTR G551D mutant (unknown origin) expressed in FRT cells | 38194776 |
| GABA-A receptor; agonist GABA site | IC50 | = | 100.0 | nM | 7.0 | Binding affinity to GABAA receptor (unknown origin) | 25441013 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Binding affinity to ligand-gated chloride channel (unknown origin) | 25441013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25441013 | 10.1021/jm5012808 | Rattus norvegicus | 4 |
| 25441013 | 10.1021/jm5012808 | Canis familiaris | 4 |
| 25441013 | 10.1021/jm5012808 | GABA-A receptor; agonist GABA site | 1 |
| 25441013 | 10.1021/jm5012808 | Unchecked | 1 |
| 25441013 | 10.1021/jm5012808 | Cystic fibrosis transmembrane conductance regulator | 1 |
| 25384240 | 10.1021/jm5016928 | Cystic fibrosis transmembrane conductance regulator | 1 |
| 38194776 | 10.1016/j.ejmech.2023.116120 | Cystic fibrosis transmembrane conductance regulator | 1 |
Data from ChEMBL 36 via Core Engine