Compound Detail
CHEMBL1814578
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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccc(OC(F)(F)F)cc2)nc2sccn12
Basic Information
| ChEMBL ID | CHEMBL1814578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYCDWMMHCIUZOD-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
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 8.48
EC50 1 meas. best 5.63
Kd 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Aorta CHEMBL613672 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.63 | 5.63 | 2330.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.3 | nM | 8.48 | Negative ionotropic activity in potassium depolarized guinea pig longitudinal sm... | 21568323 |
| Aorta | IC50 | = | 16.0 | nM | 7.8 | Vasorelaxant activity in potassium depolarized guinea pig aortic strip assessed ... | 21568323 |
| NON-PROTEIN TARGET | EC50 | = | 2330.0 | nM | 5.63 | Negative ionotropic activity against potassium-induced contraction in guinea pig... | 21568323 |
| Unchecked | Kd | = | 3500.0 | nM | 5.46 | Binding affinity to CFTR F508 deletion mutant expressed in forskolin-stimulated ... | 21568323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30861492 | 10.1016/j.ejmech.2019.02.075 | Voltage-gated L-type calcium channel | 6 |
| 21568323 | 10.1021/jm200199r | NON-PROTEIN TARGET | 4 |
| 21568323 | 10.1021/jm200199r | Unchecked | 3 |
| 21568323 | 10.1021/jm200199r | Cystic fibrosis transmembrane conductance regulator | 2 |
| 21568323 | 10.1021/jm200199r | Aorta | 2 |
Data from ChEMBL 36 via Core Engine