Compound Detail

CHEMBL4802042

JNJ-54119936

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4802042
Name	JNJ-54119936
Phase	Preclinical
Structure Type	MOL
InChI Key	QBIGUDRHHJTXKG-UUWRZZSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

581.1

MW (Da)

6.17

ALogP

HBA

HBD

80.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 7 meas. best 7.52

Ki 6 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1741186	IC50	7.52	7.0	30.0	2
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.22	6.21	602.6	2
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.52	5.51	3019.9	2
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	5.27	5.27	5400.0	1
Bile acid receptor CHEMBL2047	IC50	5.24	5.24	5800.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	IC50	5.23	5.23	5900.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	IC50	5.19	5.19	6400.0	1
Nuclear receptor subfamily 1 group I member 3 CHEMBL5503	IC50	5.08	5.08	8400.0	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.04	5.04	9120.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	IC50	=	30.0	nM	7.52	One-hybrid LBD	-
Nuclear receptor ROR-gamma	IC50	=	332.0	nM	6.48	Human whole blood assay	-
Sigma intracellular receptor 2	Ki	=	602.56	nM	6.22	GPCRScan assay: inhibition of Sigma 2	-
Sigma intracellular receptor 2	Ki	=	636.66	nM	6.2	GPCRScan assay: inhibition of Sigma 2	-
Sigma non-opioid intracellular receptor 1	Ki	=	3019.95	nM	5.52	GPCRScan assay: inhibition of Sigma 1	-
Sigma non-opioid intracellular receptor 1	Ki	=	3125.58	nM	5.5	GPCRScan assay: inhibition of Sigma 1	-
Peroxisome proliferator-activated receptor gamma	IC50	=	5400.0	nM	5.27	PPARgamma In-house nuclear receptor screen	-
Bile acid receptor	IC50	=	5800.0	nM	5.24	FXR In-house nuclear receptor screen	-
Peroxisome proliferator-activated receptor delta	IC50	=	5900.0	nM	5.23	PPARdelta In-house nuclear receptor screen	-
Oxysterols receptor LXR-alpha	IC50	=	6400.0	nM	5.19	LXRalpha In-house nuclear receptor screen	-
Nuclear receptor subfamily 1 group I member 3	IC50	=	8400.0	nM	5.08	CAR In-house nuclear receptor screen	-
Alpha-2B adrenergic receptor	Ki	=	9223.59	nM	5.04	GPCRScan assay: inhibition of Alpha2B	-
Alpha-2B adrenergic receptor	Ki	=	9120.11	nM	5.04	GPCRScan assay: inhibition of Alpha2B	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5303304	U2OS	9
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.6019/CHEMBL4800728	Peroxisome proliferator-activated receptor alpha	5
-	10.6019/CHEMBL4800728	Peroxisome proliferator-activated receptor gamma	5
-	10.6019/CHEMBL4800728	Bile acid receptor	5
-	10.6019/CHEMBL4800728	GABA-A receptor; anion channel	5
-	10.6019/CHEMBL5303304	HEK-293T	5
-	10.6019/CHEMBL4800728	Oxysterols receptor LXR-beta	5
-	10.6019/CHEMBL4800728	Oxysterols receptor LXR-alpha	5
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4800728	Nuclear receptor subfamily 1 group I member 3	5
-	10.6019/CHEMBL4800728	Peroxisome proliferator-activated receptor delta	5
-	10.6019/CHEMBL4800728	Glucocorticoid receptor	5
-	10.6019/CHEMBL4800728	Estrogen receptor	4
-	10.6019/CHEMBL4800728	Estrogen receptor beta	4
-	10.6019/CHEMBL4800728	Thyroid hormone receptor beta	3
-	10.6019/CHEMBL4800728	Sodium-dependent dopamine transporter	3
-	10.6019/CHEMBL4800728	Muscarinic acetylcholine receptor M3	3

Data from ChEMBL 36 via Core Engine