Compound Detail
CHEMBL3808565
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CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3ccncc3)c2)NC(=O)N1
Basic Information
| ChEMBL ID | CHEMBL3808565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJTSGDBPSODHKH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
3.34
ALogP
5
HBA
5
HBD
140.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 5.32 | 5.305 | 4800.0 | 2 |
| G protein-coupled receptor kinase 5 CHEMBL5678 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay | 27050625 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) ... | 27050625 |
| Beta-adrenergic receptor kinase 1 | IC50 | = | 5150.0 | nM | 5.29 | 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 | 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