Compound Detail
CHEMBL4095595
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Basic Information
| ChEMBL ID | CHEMBL4095595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSYSXAOSMCNJKL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
1.84
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G protein-coupled receptor kinase 3 CHEMBL1075166 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G protein-coupled receptor kinase 3 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculov... | 28699740 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi... | 28699740 |
| Rho-associated protein kinase 2 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 ... | 28699740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28699740 | 10.1021/acs.jmedchem.7b00443 | Beta-adrenergic receptor kinase 1 | 1 |
| 28699740 | 10.1021/acs.jmedchem.7b00443 | Rho-associated protein kinase 2 | 1 |
| 28699740 | 10.1021/acs.jmedchem.7b00443 | Protein kinase C alpha type | 1 |
| 28699740 | 10.1021/acs.jmedchem.7b00443 | Cytochrome P450 3A4 | 1 |
| 28699740 | 10.1021/acs.jmedchem.7b00443 | Rhodopsin kinase GRK1 | 1 |
| 28699740 | 10.1021/acs.jmedchem.7b00443 | G protein-coupled receptor kinase 3 | 1 |
| 28699740 | 10.1021/acs.jmedchem.7b00443 | G protein-coupled receptor kinase 5 | 1 |
| 28699740 | 10.1021/acs.jmedchem.7b00443 | G protein-coupled receptor kinase 6 | 1 |
| 28699740 | 10.1021/acs.jmedchem.7b00443 | Rhodopsin kinase GRK7 | 1 |
Data from ChEMBL 36 via Core Engine