Compound Detail
CHEMBL3808499
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
Basic Information
| ChEMBL ID | CHEMBL3808499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDOAXNXBZZZOFX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
4.44
ALogP
4
HBA
5
HBD
128.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.35 | 6.35 | 450.0 | 2 |
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 4.6 | 4.6 | 25000.0 | 2 |
| G protein-coupled receptor kinase 5 CHEMBL5678 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay | 27050625 |
| Rho-associated protein kinase 1 | IC50 | = | 450.0 | nM | 6.35 | Assays for Inhibition of ROCK: Rho-associated coiled-coil kinase (ROCK) assays w... | - |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) ... | 27050625 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 25000.0 | nM | 4.6 | Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... | - |
| G protein-coupled receptor kinase 5 | IC50 | = | 88000.0 | nM | 4.06 | Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE metho... | 27050625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27050625 | 10.1021/acs.jmedchem.5b02000 | Beta-adrenergic receptor kinase 1 | 1 |
| 27050625 | 10.1021/acs.jmedchem.5b02000 | Rhodopsin kinase GRK1 | 1 |
| 27050625 | 10.1021/acs.jmedchem.5b02000 | G protein-coupled receptor kinase 5 | 1 |
| 27050625 | 10.1021/acs.jmedchem.5b02000 | Unchecked | 1 |
| 27050625 | 10.1021/acs.jmedchem.5b02000 | Rho-associated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine