Compound Detail
CHEMBL4782014
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C#CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
Basic Information
| ChEMBL ID | CHEMBL4782014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIHFNNZABDKAOK-JVDNRXPZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
3.98
ALogP
3
HBA
4
HBD
103.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G protein-coupled receptor kinase 5 CHEMBL5678 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Beta-adrenergic receptor kinase 1 CHEMBL3711550 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G protein-coupled receptor kinase 5 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for ... | 33393767 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 44000.0 | nM | 4.36 | 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 | 3 |
| 33393767 | 10.1021/acs.jmedchem.0c01522 | Unchecked | 2 |
| 33393767 | 10.1021/acs.jmedchem.0c01522 | Beta-adrenergic receptor kinase 1 | 1 |
| 33393767 | 10.1021/acs.jmedchem.0c01522 | G protein-coupled receptor kinase 6 | 1 |
Data from ChEMBL 36 via Core Engine