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Compound Detail

CHEMBL4228779

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CCc1nc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228779
Phase Preclinical
Structure Type MOL
InChI Key XBRPSBXARPNOBH-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

518.5
MW (Da)
2.84
ALogP
7
HBA
5
HBD
166.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23FN8O4
MW 518.51
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -2.34

Activity Summary

IC50 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 6.8 6.7833 160.0 3
G protein-coupled receptor kinase 5
CHEMBL5678
 IC50 6.42 6.41 380.0 3
Rhodopsin kinase GRK1
CHEMBL5607
 IC50 5.52 5.49 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-adrenergic receptor kinase 1 IC50 = 160.0 nM 6.8 Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide... 29627263
Beta-adrenergic receptor kinase 1 IC50 = 160.0 nM 6.8 Inhibition of GRK2 (unknown origin) 36055000
Beta-adrenergic receptor kinase 1 IC50 = 180.0 nM 6.75 Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... -
G protein-coupled receptor kinase 5 IC50 = 380.0 nM 6.42 Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide... 29627263
G protein-coupled receptor kinase 5 IC50 = 380.0 nM 6.42 Inhibition of GRK5 (unknown origin) 36055000
G protein-coupled receptor kinase 5 IC50 = 410.0 nM 6.39 Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... -
Rhodopsin kinase GRK1 IC50 = 3000.0 nM 5.52 Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide... 29627263
Rhodopsin kinase GRK1 IC50 = 3500.0 nM 5.46 Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a ... -

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
36055000 10.1016/j.ejmech.2022.114668 Beta-adrenergic receptor kinase 1 1
36055000 10.1016/j.ejmech.2022.114668 G protein-coupled receptor kinase 5 1

Data from ChEMBL 36 via Core Engine