Compound Detail
CHEMBL4785430
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Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CBr
Basic Information
| ChEMBL ID | CHEMBL4785430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCZKXWQNBNADHK-GEYIUBJWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.4
MW (Da)
4.95
ALogP
3
HBA
4
HBD
103.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.07
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G protein-coupled receptor kinase 5 CHEMBL5678 | IC50 | 8.07 | 7.715 | 8.6 | 2 |
| G protein-coupled receptor kinase 5 CHEMBL5678 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Beta-adrenergic receptor kinase 1 CHEMBL3711550 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G protein-coupled receptor kinase 5 | IC50 | = | 8.6 | nM | 8.07 | Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for ... | 33393767 |
| G protein-coupled receptor kinase 5 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human GRK5 C474S mutant using porcine brain tubulin as substrate i... | 33393767 |
| G protein-coupled receptor kinase 5 | Ki | = | 110.0 | nM | 6.96 | Covalent inhibition of GRK5 (unknown origin) using porcine brain tubulin as subs... | 33393767 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for... | 33393767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33393767 | 10.1021/acs.jmedchem.0c01522 | G protein-coupled receptor kinase 5 | 6 |
| 33393767 | 10.1021/acs.jmedchem.0c01522 | Unchecked | 3 |
| 33393767 | 10.1021/acs.jmedchem.0c01522 | Beta-adrenergic receptor kinase 1 | 1 |
| 33393767 | 10.1021/acs.jmedchem.0c01522 | G protein-coupled receptor kinase 3 | 1 |
| 33393767 | 10.1021/acs.jmedchem.0c01522 | G protein-coupled receptor kinase 6 | 1 |
Data from ChEMBL 36 via Core Engine