Compound Detail
CHEMBL4227400
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
COc1ccccc1C(C)NC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4227400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWIYUJKCXJAORH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
4.47
ALogP
5
HBA
5
HBD
137.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 6.5 | 6.45 | 320.0 | 2 |
| G protein-coupled receptor kinase 5 CHEMBL5678 | IC50 | 5.62 | 5.585 | 2400.0 | 2 |
| Rhodopsin kinase GRK1 CHEMBL5607 | IC50 | 4.85 | 4.825 | 14000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 320.0 | nM | 6.5 | Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... | - |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide... | 29627263 |
| G protein-coupled receptor kinase 5 | IC50 | = | 2400.0 | nM | 5.62 | Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... | - |
| G protein-coupled receptor kinase 5 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide... | 29627263 |
| Rhodopsin kinase GRK1 | IC50 | = | 14000.0 | nM | 4.85 | Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... | - |
| Rhodopsin kinase GRK1 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide... | 29627263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29627263 | 10.1016/j.bmcl.2018.03.082 | Beta-adrenergic receptor kinase 1 | 1 |
| 29627263 | 10.1016/j.bmcl.2018.03.082 | Rhodopsin kinase GRK1 | 1 |
| 29627263 | 10.1016/j.bmcl.2018.03.082 | G protein-coupled receptor kinase 5 | 1 |
Data from ChEMBL 36 via Core Engine