Compound Detail
CHEMBL4229100
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CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)N(C)Cc3cc(C)[nH]n3)c2)NC(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4229100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMUHCBLMQWIREU-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
3.27
ALogP
5
HBA
5
HBD
147.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 5.96 | 5.94 | 1100.0 | 2 |
| G protein-coupled receptor kinase 5 CHEMBL5678 | IC50 | 4.4 | 4.38 | 40000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide... | 29627263 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 1200.0 | nM | 5.92 | Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... | - |
| G protein-coupled receptor kinase 5 | IC50 | = | 40000.0 | nM | 4.4 | Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... | - |
| G protein-coupled receptor kinase 5 | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide... | 29627263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29627263 | 10.1016/j.bmcl.2018.03.082 | Beta-adrenergic receptor kinase 1 | 1 |
| 29627263 | 10.1016/j.bmcl.2018.03.082 | Rhodopsin kinase GRK1 | 1 |
| 29627263 | 10.1016/j.bmcl.2018.03.082 | G protein-coupled receptor kinase 5 | 1 |
Data from ChEMBL 36 via Core Engine