Compound Detail

CHEMBL4066332

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CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4066332
Phase	Preclinical
Structure Type	MOL
InChI Key	IMPXBWVTYSVBEU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.9

MW (Da)

3.94

ALogP

HBA

HBD

75.3

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.7

IC50 5 meas. best 9.0

Kd 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	9.0	8.512	1.0	5
Bile acid receptor CHEMBL2047	EC50	7.7	7.695	20.0	4
Bile acid receptor CHEMBL2047	Kd	6.89	6.89	130.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	4.83	4.83	14700.0	1

Parameter	Value	Units	Species
CL	21.0	mL.min-1.g-1	Rattus norvegicus
Cmax	2993.01	nM	Mus musculus
Cmax	2993.01	nM	Mus musculus
T1/2	0.7	hr	Mus musculus
T1/2	1.083	hr	Rattus norvegicus
T1/2	0.7	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional epoxide hydrolase 2	IC50	=	1.0	nM	9.0	Inhibition of sEH in human HepG2 cells using 14(15)-EET-d11 as substrate assesse...	28845983
Bifunctional epoxide hydrolase 2	IC50	=	4.1	nM	8.39	Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30...	28845983
Bifunctional epoxide hydrolase 2	IC50	=	4.1	nM	8.39	Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30...	34165993
Bifunctional epoxide hydrolase 2	IC50	=	4.1	nM	8.39	Inhibition of human sEH	34313432
Bifunctional epoxide hydrolase 2	IC50	=	4.1	nM	8.39	Inhibition of sEH (unknown origin)	34889100
Bile acid receptor	EC50	=	20.0	nM	7.7	Agonist activity at recombinant human full-length FXR expressed in HeLa cells co...	34165993
Bile acid receptor	EC50	=	20.0	nM	7.7	Agonist activity at FXR (unknown origin)	34889100
Bile acid receptor	EC50	=	20.4	nM	7.69	Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP af...	28845983
Bile acid receptor	EC50	=	20.4	nM	7.69	Inhibition of FXR (unknown origin)	34313432
Bile acid receptor	Kd	=	130.0	nM	6.89	Binding affinity to FXR ligand binding domain (unknown origin) isothermal titrat...	28845983
Peroxisome proliferator-activated receptor gamma	EC50	=	14700.0	nM	4.83	Transactivation of human GAL4-fused PPARgamma ligand binding domain expressed in...	28845983

PubMed	DOI	Target Context	# Activities
28845983	10.1021/acs.jmedchem.7b00398	Bile acid receptor	22
28845983	10.1021/acs.jmedchem.7b00398	Unchecked	15
28845983	10.1021/acs.jmedchem.7b00398	Mus musculus	13
28845983	10.1021/acs.jmedchem.7b00398	Peroxisome proliferator-activated receptor gamma	6
28845983	10.1021/acs.jmedchem.7b00398	Bifunctional epoxide hydrolase 2	5
28845983	10.1021/acs.jmedchem.7b00398	Liver	5
34165993	10.1021/acs.jmedchem.1c00831	ADMET	5
28845983	10.1021/acs.jmedchem.7b00398	G-protein coupled bile acid receptor 1	2
34165993	10.1021/acs.jmedchem.1c00831	Bile acid receptor	2
34889100	10.1021/acs.jmedchem.1c01017	Bile acid receptor	2
28845983	10.1021/acs.jmedchem.7b00398	Retinoic acid receptor RXR-alpha	1
28845983	10.1021/acs.jmedchem.7b00398	Retinoic acid receptor RXR-gamma	1
28845983	10.1021/acs.jmedchem.7b00398	Retinoic acid receptor alpha	1
28845983	10.1021/acs.jmedchem.7b00398	Retinoic acid receptor beta	1
28845983	10.1021/acs.jmedchem.7b00398	Retinoic acid receptor gamma	1
28845983	10.1021/acs.jmedchem.7b00398	Vitamin D3 receptor	1
28845983	10.1021/acs.jmedchem.7b00398	Nuclear receptor subfamily 1 group I member 3	1
28845983	10.1021/acs.jmedchem.7b00398	Oxysterols receptor LXR-beta	1
28845983	10.1021/acs.jmedchem.7b00398	Peroxisome proliferator-activated receptor alpha	1
34889100	10.1021/acs.jmedchem.1c01017	Bifunctional epoxide hydrolase 2	1

Data from ChEMBL 36 via Core Engine