Compound Detail
CHEMBL3647439
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Cc1ncccc1CNC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC(F)(F)F)CC[C@@]21Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3647439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCAXPRFNWUOBNC-RDAHNBDFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
6.62
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.4
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 7.1 | nM | 8.15 | Fluorescence Polarization Ligand Binding Assay: The glucocorticoid receptor fluo... | - |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 400.0 | nM | 6.4 | Potentiation of CFTR F508del mutant (unknown origin) in FRT cells assessed as re... | 38194776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38194776 | 10.1016/j.ejmech.2023.116120 | Cystic fibrosis transmembrane conductance regulator | 1 |
Data from ChEMBL 36 via Core Engine