Compound Detail

CHEMBL2180408

JNJ-42396302

Phase I

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Phase I

COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2180408
Name	JNJ-42396302
Phase	Phase I
Structure Type	MOL
InChI Key	BPLVDYJDAVYLRQ-UHFFFAOYSA-N

Known Names

Jnj-42396302

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

353.4

MW (Da)

2.13

ALogP

HBA

HBD

64.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product Chemical Probe

Extended Properties

Molecular Formula	C19H23N5O2
MW	353.43
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-1.45

Activity Summary

Ki 20 meas. best 7.96

IC50 2 meas. best 7.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL1795126	Ki	7.96	7.96	11.0	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	Ki	7.89	7.89	13.0	2
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL6140	Ki	7.72	7.72	19.0	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL6140	IC50	7.24	7.24	58.0	1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409	IC50	7.24	7.24	58.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.7	5.68	1995.3	2
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.65	5.645	2238.7	2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	Ki	5.47	5.47	3400.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	Ki	5.07	5.07	8500.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.06	5.06	8709.6	2
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	Ki	4.82	4.82	15000.0	1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A CHEMBL3012	Ki	4.64	4.64	23000.0	1
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	Ki	4.5	4.5	32000.0	1
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A CHEMBL3535	Ki	4.48	4.48	33000.0	1
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A CHEMBL4640	Ki	4.39	4.39	41000.0	1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717	Ki	4.34	4.34	46000.0	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	Ki	4.31	4.31	49000.0	1
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha CHEMBL3878	Ki	4.07	4.07	85000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Ki	=	11.0	nM	7.96	SPA with mouse PDE10A	-
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Ki	=	13.0	nM	7.89	SPA with human PDE10A	-
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Ki	=	13.0	nM	7.89	hPDE10A2 PDE scan	-
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Ki	=	19.0	nM	7.72	SPA with rat PDE10A	-
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	58.0	nM	7.24	Inhibition of PDE10A2 (unknown origin)	34607244
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	58.0	nM	7.24	Inhibition of rat recombinant PDE10A2 expressed in baculovirus infected SF21 cel...	22834877
5-hydroxytryptamine receptor 2C	Ki	=	1995.26	nM	5.7	GPCRScan assay: inhibition of 5-HT2C	-
5-hydroxytryptamine receptor 2C	Ki	=	2197.87	nM	5.66	GPCRScan assay: inhibition of 5-HT2C	-
5-hydroxytryptamine receptor 2B	Ki	=	2238.72	nM	5.65	GPCRScan assay: inhibition of 5-HT2B	-
5-hydroxytryptamine receptor 2B	Ki	=	2293.19	nM	5.64	GPCRScan assay: inhibition of 5-HT2B	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	Ki	=	3400.0	nM	5.47	hPDE1B1 PDE scan	-
cGMP-specific 3',5'-cyclic phosphodiesterase	Ki	=	8500.0	nM	5.07	hPDE5A3 PDE scan	-
5-hydroxytryptamine receptor 7	Ki	=	8744.82	nM	5.06	GPCRScan assay: inhibition of 5-HT7A	-
5-hydroxytryptamine receptor 7	Ki	=	8709.64	nM	5.06	GPCRScan assay: inhibition of 5-HT7A	-
3',5'-cyclic-AMP phosphodiesterase 4D	Ki	=	15000.0	nM	4.82	hPDE4D3 PDE scan	-
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	Ki	=	23000.0	nM	4.64	hPDE7A1 PDE scan	-
cGMP-dependent 3',5'-cyclic phosphodiesterase	Ki	=	32000.0	nM	4.5	hPDE2A PDE scan	-
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	Ki	=	33000.0	nM	4.48	hPDE9A PDE scan	-
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	Ki	=	41000.0	nM	4.39	hPDE8A1 PDE scan	-
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A	Ki	=	46000.0	nM	4.34	hPDE11A4 PDE scan	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4800727	Unchecked	22
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5303304	Fibroblast	8
-	10.6019/CHEMBL4800727	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.6019/CHEMBL5303304	U2OS	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4800727	5-hydroxytryptamine receptor 2B	4
-	10.6019/CHEMBL4800727	5-hydroxytryptamine receptor 7	4
-	10.6019/CHEMBL4800727	5-hydroxytryptamine receptor 2C	4
-	10.6019/CHEMBL4800727	Alpha-2B adrenergic receptor	4
-	10.6019/CHEMBL5303304	HEK-293T	3
-	10.6019/CHEMBL4800727	Tyrosine-protein kinase Lck	3
22834877	10.1021/jm3004976	Rattus norvegicus	3
-	10.6019/CHEMBL4800727	Alpha-1A adrenergic receptor	2
-	10.6019/CHEMBL4800727	Cyclin-dependent kinase 5/CDK5 activator 1	2
-	10.6019/CHEMBL4800727	Kappa-type opioid receptor	2
-	10.6019/CHEMBL4800727	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL4800727	D(1A) dopamine receptor	2

Data from ChEMBL 36 via Core Engine