Compound Detail

CHEMBL1738877

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Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1738877
Phase	Preclinical
Structure Type	MOL
InChI Key	WFOVEDJTASPCIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

466.5

MW (Da)

4.44

ALogP

HBA

HBD

84.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H21F3N6O
MW	466.47
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-1.94

Activity Summary

IC50 18 meas. best 8.27

EC50 1 meas. best 5.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G protein-coupled receptor kinase 3 CHEMBL1075166	IC50	8.27	8.27	5.4	2
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	7.75	7.5967	18.0	3
Beta-adrenergic receptor kinase 1 CHEMBL3711550	IC50	7.52	7.03	30.0	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	5.85	5.85	1400.0	1
Unchecked CHEMBL612545	IC50	5.85	5.85	1400.0	1
G protein-coupled receptor kinase 5 CHEMBL5678	IC50	5.64	5.64	2300.0	2
Rhodopsin kinase GRK1 CHEMBL5607	IC50	5.51	5.51	3100.0	2
Protein kinase C (PKC) CHEMBL2093867	IC50	5.09	5.09	8100.0	1
Protein kinase C alpha type CHEMBL299	IC50	5.09	5.09	8100.0	1
G protein-coupled receptor kinase 5 CHEMBL3879830	IC50	5.04	5.04	9200.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	5.0	5.0	10000.0	1
Rhodopsin kinase GRK7 CHEMBL1075133	IC50	4.6	4.6	25000.0	1
Rhodopsin kinase GRK1 CHEMBL3879860	IC50	4.28	4.28	52100.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	0.8863	ng.hr.mL-1	Mus musculus
T1/2	0.03183	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G protein-coupled receptor kinase 3	IC50	=	5.4	nM	8.27	Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculov...	28699740
G protein-coupled receptor kinase 3	IC50	=	5.4	nM	8.27	Inhibition of GRK3 (unknown origin)	33481605
Beta-adrenergic receptor kinase 1	IC50	=	18.0	nM	7.75	Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovi...	28699740
Beta-adrenergic receptor kinase 1	IC50	=	30.0	nM	7.52	Inhibition of GRK2 (unknown origin)	28323425
Beta-adrenergic receptor kinase 1	IC50	=	30.0	nM	7.52	Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosph...	28323425
Beta-adrenergic receptor kinase 1	IC50	=	30.0	nM	7.52	Inhibition of GRK2 (unknown origin)	36055000
Beta-adrenergic receptor kinase 1	IC50	=	290.0	nM	6.54	Inhibition of bovine GRK2 S670A mutant expressed in Baculovirus expression syste...	27362616
Unchecked	IC50	=	1400.0	nM	5.85	Inhibition of ROCK (unknown origin)	33481605
Rho-associated protein kinase 2	IC50	=	1400.0	nM	5.85	Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 ...	28699740
G protein-coupled receptor kinase 5	IC50	=	2300.0	nM	5.64	Inhibition of recombinant human full length GST-tagged GRK5 expressed in baculov...	28699740
G protein-coupled receptor kinase 5	IC50	=	2300.0	nM	5.64	Inhibition of GRK5 (unknown origin)	33481605
Rhodopsin kinase GRK1	IC50	=	3100.0	nM	5.51	Inhibition of recombinant human GST-tagged GRK1 expressed in baculovirus infecte...	28699740
Rhodopsin kinase GRK1	IC50	=	3100.0	nM	5.51	Inhibition of GRK1 (unknown origin)	33481605
Protein kinase C alpha type	IC50	=	8100.0	nM	5.09	Inhibition of human PKCalpha active using MBP as substrate after 60 mins in pres...	28699740
Protein kinase C (PKC)	IC50	=	8100.0	nM	5.09	Inhibition of PKC (unknown origin)	33481605
G protein-coupled receptor kinase 5	IC50	=	9200.0	nM	5.04	Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosph...	28323425
Beta-adrenergic receptor kinase 1	EC50	=	10000.0	nM	5.0	Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-sti...	28699740
Rhodopsin kinase GRK7	IC50	=	25000.0	nM	4.6	Inhibition of recombinant human full length GST-tagged GRK7 expressed in baculov...	28699740
Rhodopsin kinase GRK1	IC50	=	52100.0	nM	4.28	Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in prese...	28323425

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	Fibroblast	10
-	10.6019/CHEMBL4689842	U2OS	9
28699740	10.1021/acs.jmedchem.7b00443	Beta-adrenergic receptor kinase 1	4
28323425	10.1021/acs.jmedchem.7b00112	Plasma	4
-	10.6019/CHEMBL4689842	HEK-293T	3
28699740	10.1021/acs.jmedchem.7b00443	Unchecked	3
28323425	10.1021/acs.jmedchem.7b00112	Beta-adrenergic receptor kinase 1	2
28699740	10.1021/acs.jmedchem.7b00443	Voltage-gated inwardly rectifying potassium channel KCNH2	2
28699740	10.1021/acs.jmedchem.7b00443	Rhodopsin kinase GRK7	1
28323425	10.1021/acs.jmedchem.7b00112	Rho-associated protein kinase 1	1
28323425	10.1021/acs.jmedchem.7b00112	G protein-coupled receptor kinase 5	1
28323425	10.1021/acs.jmedchem.7b00112	Rhodopsin kinase GRK1	1
27362616	10.1021/acs.jmedchem.5b01939	Unchecked	1
36055000	10.1016/j.ejmech.2022.114668	Beta-adrenergic receptor kinase 1	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 3	1
28699740	10.1021/acs.jmedchem.7b00443	Rhodopsin kinase GRK1	1
28699740	10.1021/acs.jmedchem.7b00443	Cytochrome P450 3A4	1
28699740	10.1021/acs.jmedchem.7b00443	Protein kinase C alpha type	1
28699740	10.1021/acs.jmedchem.7b00443	Rho-associated protein kinase 2	1

Data from ChEMBL 36 via Core Engine