Compound Detail
CHEMBL4059737
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Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccnc(NCCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL4059737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBFOCVRITJAWEH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
5.35
ALogP
7
HBA
3
HBD
96.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi... | 28699740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28699740 | 10.1021/acs.jmedchem.7b00443 | Beta-adrenergic receptor kinase 1 | 1 |
| 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