Compound Detail
CHEMBL4090923
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COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4090923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCBMSLMKEGUPHE-FPOVZHCZSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
4.27
ALogP
7
HBA
2
HBD
87.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL3711550 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| Rhodopsin kinase GRK1 CHEMBL3879860 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| G protein-coupled receptor kinase 5 CHEMBL3879830 | IC50 | 4.42 | 4.42 | 38400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.415 | 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 | = | 2040.0 | nM | 5.69 | Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosph... | 28323425 |
| Rhodopsin kinase GRK1 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in prese... | 28323425 |
| G protein-coupled receptor kinase 5 | IC50 | = | 38400.0 | nM | 4.42 | Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosph... | 28323425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Beta-adrenergic receptor 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 |
Data from ChEMBL 36 via Core Engine