Compound Detail
CHEMBL272211
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
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccc(OC(F)(F)F)c2)nc2sccn12
Basic Information
| ChEMBL ID | CHEMBL272211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNRYCFMEVIGJCK-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.54
ALogP
9
HBA
1
HBD
91.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
EC50 1 meas. best 6.08
Kd 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.08 | 6.08 | 830.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Negative ionotropic activity in potassium depolarized guinea pig longitudinal sm... | 21568323 |
| NON-PROTEIN TARGET | IC50 | = | 58.0 | nM | 7.24 | Bronchodilatory activity in guinea pig trachea assessed as inhibition of carbach... | 21568323 |
| Unchecked | EC50 | = | 830.0 | nM | 6.08 | Inotropic activity at L type calcium channel in guinea pig left atrium assessed ... | 18303827 |
| Unchecked | Kd | = | 1400.0 | nM | 5.85 | Binding affinity to CFTR F508 deletion mutant expressed in forskolin-stimulated ... | 21568323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18303827 | 10.1021/jm070681+ | Unchecked | 5 |
| 21568323 | 10.1021/jm200199r | Unchecked | 3 |
| 21568323 | 10.1021/jm200199r | Cystic fibrosis transmembrane conductance regulator | 2 |
| 21568323 | 10.1021/jm200199r | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine