Compound Detail
CHEMBL5943989
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CCC(c1cnn(C(C)C)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
Basic Information
| ChEMBL ID | CHEMBL5943989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKLOQKUWQNVELB-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
3.98
ALogP
9
HBA
1
HBD
123.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 8.38 | 7.72 | 4.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 4.17 | nM | 8.38 | FRT Ion Flux Assay of F508del CFTR Potentiation: Fischer rat thyroid (FRT) cell ... | - |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 6.96 | nM | 8.16 | Chamber Electrophysiology Assay of CFTR Potentiation in CF Bronchial Epithelial ... | - |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 48.0 | nM | 7.32 | Chamber Electrophysiology Assay of CFTR Potentiation in CF Bronchial Epithelial ... | - |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 95.9 | nM | 7.02 | FRT Ion Flux Assay of F508del CFTR Potentiation: Fischer rat thyroid (FRT) cell ... | - |
Data from ChEMBL 36 via Core Engine