Compound Detail
CHEMBL1814580
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Basic Information
| ChEMBL ID | CHEMBL1814580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEVIKFDCLQNMHF-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
4.73
ALogP
8
HBA
1
HBD
81.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.15
IC50 1 meas. best 6.6
Kd 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.15 | 5.15 | 7150.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.83 | 4.83 | 14800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Negative ionotropic activity in potassium depolarized guinea pig longitudinal sm... | 21568323 |
| NON-PROTEIN TARGET | EC50 | = | 7150.0 | nM | 5.15 | Negative chronotropic activity against potassium-induced contraction in guinea p... | 21568323 |
| Unchecked | Kd | = | 14800.0 | nM | 4.83 | Binding affinity to CFTR F508 deletion mutant expressed in forskolin-stimulated ... | 21568323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21568323 | 10.1021/jm200199r | Unchecked | 3 |
| 21568323 | 10.1021/jm200199r | NON-PROTEIN TARGET | 3 |
| 21568323 | 10.1021/jm200199r | Cystic fibrosis transmembrane conductance regulator | 2 |
| 21568323 | 10.1021/jm200199r | Aorta | 1 |
Data from ChEMBL 36 via Core Engine