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Compound Detail

CHEMBL4072828

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O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072828
Phase Preclinical
Structure Type MOL
InChI Key DMNINFHJFPFPIZ-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
4.29
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21F3N6O2
MW 494.48
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.84

Activity Summary

IC50 6 meas. best 9.19
EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor kinase 3
CHEMBL1075166
 IC50 9.19 9.19 0.7 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 8.74 8.74 1.8 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.31 7.31 49.0 1
Rhodopsin kinase GRK1
CHEMBL5607
 IC50 6.57 6.57 270.0 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 EC50 5.82 5.82 1500.0 1
G protein-coupled receptor kinase 5
CHEMBL5678
 IC50 5.82 5.82 1500.0 1
Rhodopsin kinase GRK7
CHEMBL1075133
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor kinase 3 IC50 = 0.65 nM 9.19 Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculov... 28699740
Beta-adrenergic receptor kinase 1 IC50 = 1.8 nM 8.74 Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi... 28699740
Rho-associated protein kinase 2 IC50 = 49.0 nM 7.31 Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 ... 28699740
Rhodopsin kinase GRK1 IC50 = 270.0 nM 6.57 Inhibition of recombinant human GST-tagged GRK1 expressed in baculovirus infecte... 28699740
Beta-adrenergic receptor kinase 1 EC50 = 1500.0 nM 5.82 Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-sti... 28699740
G protein-coupled receptor kinase 5 IC50 = 1500.0 nM 5.82 Inhibition of recombinant human full length GST-tagged GRK5 expressed in baculov... 28699740
Rhodopsin kinase GRK7 IC50 = 2400.0 nM 5.62 Inhibition of recombinant human full length GST-tagged GRK7 expressed in baculov... 28699740

Literature References

PubMed DOI Target Context # Activities
28699740 10.1021/acs.jmedchem.7b00443 Beta-adrenergic receptor kinase 1 2
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
28699740 10.1021/acs.jmedchem.7b00443 Rhodopsin kinase GRK1 1
28699740 10.1021/acs.jmedchem.7b00443 G protein-coupled receptor kinase 3 1
28699740 10.1021/acs.jmedchem.7b00443 G protein-coupled receptor kinase 5 1
28699740 10.1021/acs.jmedchem.7b00443 G protein-coupled receptor kinase 6 1
28699740 10.1021/acs.jmedchem.7b00443 Rhodopsin kinase GRK7 1

Data from ChEMBL 36 via Core Engine