Compound Detail
CHEMBL4064232
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Basic Information
| ChEMBL ID | CHEMBL4064232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPSTUMWWEPHXGY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
3.53
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
EC50 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | EC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi... | 28699740 |
| Rho-associated protein kinase 2 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 ... | 28699740 |
| Protein kinase C alpha type | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human PKCalpha active using MBP as substrate after 60 mins in pres... | 28699740 |
| Beta-adrenergic receptor kinase 1 | EC50 | = | 45000.0 | nM | 4.35 | Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-sti... | 28699740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28699740 | 10.1021/acs.jmedchem.7b00443 | Beta-adrenergic receptor kinase 1 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine