Compound Detail
CHEMBL3809020
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
COc1cccc(OC)c1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL3809020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQJWWWZXJNOLQF-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
3.92
ALogP
6
HBA
5
HBD
146.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 7.7 | 7.0925 | 20.0 | 4 |
| Beta-adrenergic receptor kinase 1 CHEMBL3711550 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.06367 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of GRK2 (unknown origin) | 36055000 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) ... | 27050625 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of GRK2 (unknown origin) | 28323425 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosph... | 28323425 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 130.0 | nM | 6.89 | Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27050625 | 10.1021/acs.jmedchem.5b02000 | Beta-adrenergic receptor kinase 1 | 2 |
| 27050625 | 10.1021/acs.jmedchem.5b02000 | Unchecked | 2 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Beta-adrenergic receptor kinase 1 | 2 |
| 27050625 | 10.1021/acs.jmedchem.5b02000 | Rhodopsin kinase GRK1 | 1 |
| 27050625 | 10.1021/acs.jmedchem.5b02000 | G protein-coupled receptor kinase 5 | 1 |
| 27050625 | 10.1021/acs.jmedchem.5b02000 | Rho-associated protein kinase 1 | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Rhodopsin kinase GRK1 | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | G protein-coupled receptor kinase 5 | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Unchecked | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Rho-associated protein kinase 1 | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Liver | 1 |
| 36055000 | 10.1016/j.ejmech.2022.114668 | Beta-adrenergic receptor kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine