Compound Detail
CHEMBL4062790
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O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL4062790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVHPIXFCPRZFCB-REWPJTCUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
3.58
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL3711550 | IC50 | 5.22 | 5.22 | 6010.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.32 | 4.32 | 48200.0 | 1 |
| Rhodopsin kinase GRK1 CHEMBL3879860 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 6010.0 | nM | 5.22 | Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosph... | 28323425 |
| Unchecked | IC50 | = | 48200.0 | nM | 4.32 | Inhibition of mouse PKA using CREBtide as substrate after 30 mins in presence of... | 28323425 |
| Rhodopsin kinase GRK1 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in prese... | 28323425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Beta-adrenergic receptor kinase 1 | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Rhodopsin kinase GRK1 | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | G protein-coupled receptor kinase 5 | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Unchecked | 1 |
| 28323425 | 10.1021/acs.jmedchem.7b00112 | Rho-associated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine