Compound Detail
CHEMBL4094248
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O=C(NC1C[C@H](c2cccc(CO)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
Basic Information
| ChEMBL ID | CHEMBL4094248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGNDJPPKJOAWAC-GWQXNCQPSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
4.91
ALogP
5
HBA
2
HBD
77.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 6.12 | 5.96 | 750.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3916.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 7850.0 | 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 | = | 750.0 | nM | 6.12 | Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed ... | 29251932 |
| Cystic fibrosis transmembrane conductance regulator | EC50 | = | 1600.0 | nM | 5.8 | Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed i... | 29251932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29251932 | 10.1021/acs.jmedchem.7b01339 | Cystic fibrosis transmembrane conductance regulator | 4 |
| 29251932 | 10.1021/acs.jmedchem.7b01339 | No relevant target | 2 |
| 29251932 | 10.1021/acs.jmedchem.7b01339 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine