Compound Detail
CHEMBL4103972
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Basic Information
| ChEMBL ID | CHEMBL4103972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSCKDAQIWACLGU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
3.09
ALogP
7
HBA
2
HBD
97.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi... | 28699740 |
| Rho-associated protein kinase 2 | IC50 | = | 1900.0 | nM | 5.72 | 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 | 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