Compound Detail
CHEMBL5082569
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Basic Information
| ChEMBL ID | CHEMBL5082569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGTJSSDOCFJIJY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.3
MW (Da)
1.79
ALogP
5
HBA
3
HBD
91.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 7.7 | 7.52 | 20.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.102 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.114 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 20.0 | nM | 7.7 | Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... | 34028270 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 46.0 | nM | 7.34 | Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... | 34028270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34028270 | 10.1021/acs.jmedchem.1c00343 | Cystic fibrosis transmembrane conductance regulator | 4 |
| 34028270 | 10.1021/acs.jmedchem.1c00343 | ADMET | 2 |
| 34028270 | 10.1021/acs.jmedchem.1c00343 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine