Compound Detail

CHEMBL191003

JNJ-7706621

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL191003
Name	JNJ-7706621
Phase	Preclinical
Structure Type	MOL
InChI Key	KDKUVYLMPJIGKA-UHFFFAOYSA-N

168

Targets

288

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.4

MW (Da)

1.22

ALogP

HBA

HBD

146.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H12F2N6O3S
MW	394.36
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.74

Activity Summary

Kd 185 meas. best 7.68

IC50 55 meas. best 9.0

Ki 48 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5 CHEMBL4036	Ki	9.3	9.3	0.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.0	6.4967	1.0	3
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	8.7	8.7	2.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	8.7	8.6	2.0	3
Aurora kinase B CHEMBL2185	IC50	8.4	6.2133	4.0	9
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	8.22	8.205	6.0	2
Cyclin-dependent kinase 1 CHEMBL308	IC50	8.22	8.1633	6.0	3
Aurora kinase A CHEMBL4722	IC50	7.96	6.1956	11.0	9
Cyclin-dependent kinase 5 CHEMBL4036	IC50	7.9	7.9	12.6	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase JAK1 CHEMBL2835	Kd	7.68	7.68	21.0	3
Cyclin-dependent kinase 2 CHEMBL301	Kd	7.64	7.64	23.0	1
Cyclin-dependent kinase 16 CHEMBL4597	Kd	7.64	7.64	23.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	7.6	7.6	25.1	1
NUAK family SNF1-like kinase 2 CHEMBL5698	Kd	7.58	7.58	26.0	1
Aurora kinase A CHEMBL4722	Kd	7.52	7.1817	30.1	6
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	7.51	6.4831	31.0	16
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Kd	7.5	7.5	32.0	2
Aurora kinase B CHEMBL2185	Ki	7.4	7.4	39.8	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	7.39	7.39	41.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	7.32	7.32	48.0	1
Aurora kinase A CHEMBL4722	Ki	7.3	7.3	50.1	1
Cyclin-dependent kinase 3 CHEMBL4442	IC50	7.24	7.24	58.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Kd	7.21	7.21	61.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.2	7.2	63.1	1
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.17	6.0686	68.0	7
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.1	7.1	79.4	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.1	7.1	79.4	1
Aurora kinase C CHEMBL3935	Kd	7.07	7.07	86.0	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.0	7.0	100.0	1
MAP/microtubule affinity-regulating kinase 4 CHEMBL5754	Ki	7.0	7.0	100.0	1
Unchecked CHEMBL612545	Kd	6.97	6.53	106.0	2
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.96	6.96	110.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	6.96	6.96	110.0	1
Cyclin-dependent kinase 11A CHEMBL5416	Kd	6.96	6.96	110.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	6.92	6.92	120.0	1
PC-3 CHEMBL390	IC50	6.92	6.92	120.0	1
Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749	Kd	6.92	6.92	120.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.9	6.9	125.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.89	6.89	130.0	1
Serine/threonine-protein kinase 4 CHEMBL4598	Kd	6.89	6.89	130.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	Kd	6.85	6.85	140.0	1
Cyclin-dependent kinase 11B CHEMBL5808	Kd	6.82	6.82	150.0	1
Aurora kinase B CHEMBL2185	Kd	6.8	6.8	160.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	6.8	6.8	160.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	6.75	6.75	180.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	291.83	ng.hr.mL-1	Mus musculus
AUC	1261.95	ng.hr.mL-1	Mus musculus
AUC	3746.42	ng.hr.mL-1	Rattus norvegicus
AUC	4495.7	ng.hr.mL-1	Rattus norvegicus
AUC	6112.58	ng.hr.mL-1	Canis lupus familiaris
AUC	966.18	ng.hr.mL-1	Canis lupus familiaris
AUC	248.45	ng.hr.mL-1	Rattus norvegicus
AUC	29.1	uM	Rattus norvegicus
AUC	3005.02	ng.hr.mL-1	Rattus norvegicus
AUC	1447.3	ng.hr.mL-1	Rattus norvegicus
AUC	366.75	ng.hr.mL-1	Rattus norvegicus
AUC	7098.48	ng.hr.mL-1	Rattus norvegicus
AUC	552.1	ng.hr.mL-1	Rattus norvegicus
Cmax	210.0	nM	Mus musculus
Cmax	6400.0	nM	Mus musculus
Cmax	2500.0	nM	Rattus norvegicus
Cmax	23200.0	nM	Rattus norvegicus
Cmax	4580.0	nM	Canis lupus familiaris
Cmax	2190.0	nM	Canis lupus familiaris
F	8.0	%	Rattus norvegicus
F	63.3	%	Canis lupus familiaris
F	2.0	%	Mus musculus
F	8.0	%	Rattus norvegicus
F	2.0	%	Mus musculus
T1/2	0.51	hr	Rattus norvegicus
T1/2	2.2	hr	Rattus norvegicus
T1/2	0.64	hr	Rattus norvegicus
T1/2	2.36	hr	Canis lupus familiaris
T1/2	3.89	hr	Canis lupus familiaris
T1/2	1.7	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 5	Ki	=	0.5012	nM	9.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	IC50	=	1.0	nM	9.0	Inhibition of JAK2 JH2 V617F mutant in human HEL cells assessed as reduction in ...	35653642
Cyclin-dependent kinase 2/cyclin A	IC50	=	2.0	nM	8.7	Inhibition of Cyclin-dependent kinase 2-cyclin A	15974571
Cyclin-dependent kinase 2	IC50	=	2.0	nM	8.7	Inhibition of CDK2 (unknown origin)	32693295
Cyclin-dependent kinase 2	IC50	=	2.0	nM	8.7	Inhibition of CDK2	16682186
Aurora kinase B	IC50	=	4.0	nM	8.4	Inhibition of NH2-terminal GST-tagged recombinant full length human Aurora B kin...	28918096
Cyclin-dependent kinase 2	IC50	=	4.0	nM	8.4	Inhibition of CDK2 (unknown origin)	35235745
Cyclin-dependent kinase 1	IC50	=	6.0	nM	8.22	Inhibition of CDK1	16682186
Cyclin-dependent kinase 1/cyclin B	IC50	=	6.0	nM	8.22	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
Cyclin-dependent kinase 1	IC50	=	6.0	nM	8.22	Inhibition of CDK1 (unknown origin)	32693295
Cyclin-dependent kinase 1/cyclin B	IC50	=	6.4	nM	8.19	Inhibition of Cyclin B-cyclin-dependent kinase 1	15974571
Cyclin-dependent kinase 1	IC50	=	9.0	nM	8.05	Inhibition of CDK1 (unknown origin) expressed in baculovirus expression system u...	35235745
Aurora kinase A	IC50	=	11.0	nM	7.96	Inhibition of NH2-terminal GST-tagged recombinant human Aurora A kinase (118-403...	28918096
Aurora kinase A	IC50	=	11.0	nM	7.96	Inhibition of Aurora A (unknown origin) using peptide substrate	35235745
Aurora kinase A	IC50	=	11.0	nM	7.96	Inhibition of Aurora A (unknown origin)	32693295
Cyclin-dependent kinase 5	IC50	=	12.59	nM	7.9	Inhibition of CDK5 (unknown origin)	23937569
Aurora kinase B	IC50	=	15.0	nM	7.82	Inhibition of Aurora B (unknown origin)	32693295
Aurora kinase B	IC50	=	15.0	nM	7.82	Inhibition of Aurora B (unknown origin) using peptide substrate	35235745
Cyclin-dependent kinase 9	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK1	Kd	=	21.0	nM	7.68	Binding affinity to JAK1 JH2 domain (unknown origin)	28626521

Literature References

PubMed	DOI	Target Context	# Activities
15974571	10.1021/jm050267e	ADMET	21
-	10.6019/CHEMBL3885741	Aurora kinase A	15
16682186	10.1016/j.bmcl.2006.04.071	Rattus norvegicus	10
18183025	10.1038/nbt1358	Epidermal growth factor receptor	10
32329617	10.1021/acs.jmedchem.0c00192	Tyrosine-protein kinase JAK2	10
26254279	10.18632/oncotarget.4214	Aurora kinase A	9
26254279	10.18632/oncotarget.4214	Aurora kinase B	9
26254279	10.18632/oncotarget.4214	Unchecked	9
18183025	10.1038/nbt1358	Tyrosine-protein kinase ABL1	7
18183025	10.1038/nbt1358	Receptor-type tyrosine-protein kinase FLT3	5
18183025	10.1038/nbt1358	Mast/stem cell growth factor receptor Kit	5
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
33691794	10.1186/s13148-021-01037-1	A549	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Insulin receptor	4

Data from ChEMBL 36 via Core Engine