Compound Detail
CHEMBL4066196
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COc1ccc2c(c1)O[C@@H](c1ccc(C(=O)O)cc1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
Basic Information
| ChEMBL ID | CHEMBL4066196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJSGHOOFABZHRF-IFMALSPDSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
5.13
ALogP
6
HBA
2
HBD
103.3
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 250.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 78.0 | % | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 9.0 | nM | 8.05 | Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed ... | 29251932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29251932 | 10.1021/acs.jmedchem.7b01339 | Rattus norvegicus | 3 |
| 29251932 | 10.1021/acs.jmedchem.7b01339 | Cystic fibrosis transmembrane conductance regulator | 2 |
| 29251932 | 10.1021/acs.jmedchem.7b01339 | ADMET | 2 |
| 29251932 | 10.1021/acs.jmedchem.7b01339 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine