Compound Detail
CHEMBL4067042
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(C(F)(F)F)cc3O2)c1
Basic Information
| ChEMBL ID | CHEMBL4067042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQUKOPGOGYBHSM-TZIWHRDSSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
6.14
ALogP
5
HBA
2
HBD
94.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystic fibrosis transmembrane conductance regulator CHEMBL4051 | EC50 | 7.06 | 7.06 | 87.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 300.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 83.33 | 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 | = | 87.0 | nM | 7.06 | 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 | Cystic fibrosis transmembrane conductance regulator | 2 |
| 29251932 | 10.1021/acs.jmedchem.7b01339 | ADMET | 2 |
| 29251932 | 10.1021/acs.jmedchem.7b01339 | No relevant target | 1 |
| 29251932 | 10.1021/acs.jmedchem.7b01339 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine