Compound Detail
CHEMBL4090144
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O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4090144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQUKEAYUAYTIBV-LPHOPBHVSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
2.98
ALogP
6
HBA
3
HBD
97.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL3711550 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| G protein-coupled receptor kinase 5 CHEMBL3879830 | IC50 | 5.15 | 5.15 | 7090.0 | 1 |
| G protein-coupled receptor kinase 5 CHEMBL5678 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Rhodopsin kinase GRK1 CHEMBL3879860 | IC50 | 4.06 | 4.06 | 87300.0 | 1 |
| Rhodopsin kinase GRK1 CHEMBL5607 | IC50 | 4.06 | 4.06 | 87000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2.701 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 0.1167 | 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 | = | 30.0 | nM | 7.52 | Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosph... | 28323425 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human GRK2 | 36055000 |
| G protein-coupled receptor kinase 5 | IC50 | = | 7090.0 | nM | 5.15 | Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosph... | 28323425 |
| G protein-coupled receptor kinase 5 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of C-terminal his6-tagged human GRK5 | 36055000 |
| Rhodopsin kinase GRK1 | IC50 | = | 87300.0 | nM | 4.06 | Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in prese... | 28323425 |
| Rhodopsin kinase GRK1 | IC50 | = | 87000.0 | nM | 4.06 | Inhibition of C-terminal his6-tagged human GRK1 | 36055000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Unchecked | 5 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Plasma | 4 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Beta-adrenergic receptor kinase 1 | 3 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Mus musculus | 2 |
| 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 | 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 |
| 36055000 | 10.1016/j.ejmech.2022.114668 | Rhodopsin kinase GRK1 | 1 |
| 36055000 | 10.1016/j.ejmech.2022.114668 | G protein-coupled receptor kinase 5 | 1 |
Data from ChEMBL 36 via Core Engine