Compound Detail

CHEMBL1934476

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Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1934476
Phase	Preclinical
Structure Type	MOL
InChI Key	UEIFAMIUBPSKHA-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

456.0

MW (Da)

4.87

ALogP

HBA

HBD

82.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H22ClN3O3S
MW	455.97
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.94

Activity Summary

EC50 15 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	8.3	8.2	5.0	2
Peroxisome proliferator-activated receptor alpha CHEMBL2847	EC50	6.72	6.72	190.0	1
Unchecked CHEMBL612545	EC50	6.21	6.21	610.0	1
Peroxisome proliferator-activated receptor delta CHEMBL1932904	EC50	5.57	5.57	2700.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	EC50	5.52	5.205	3000.0	2
Peroxisome proliferator-activated receptor alpha CHEMBL2129	EC50	5.44	5.44	3600.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL2128	EC50	5.33	5.33	4700.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	5.18	5.1	6600.0	2
Peroxisome proliferator-activated receptor delta CHEMBL2458	EC50	5.18	5.18	6600.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL1932903	EC50	4.96	4.96	11000.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL2459	EC50	4.92	4.92	12000.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL4797	EC50	4.89	4.89	13000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	1.53	mL.min-1.kg-1	Rattus norvegicus
CL	0.333	mL.min-1.kg-1	Canis lupus familiaris
Cmax	692.37	nM	Rattus norvegicus
Cmax	646.31	nM	Canis lupus familiaris
F	47.6	%	Rattus norvegicus
F	73.1	%	Canis lupus familiaris
T1/2	10.0	hr	Rattus norvegicus
T1/2	74.0	hr	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor alpha	EC50	=	5.0	nM	8.3	Agonist activity at GAL4-tagged PPARalpha ligand-binding domain (unknown origin)...	25491112
Peroxisome proliferator-activated receptor alpha	EC50	=	8.0	nM	8.1	Transactivation of human PPARalpha expressed in CHO-K1 cells	22133631
Peroxisome proliferator-activated receptor alpha	EC50	=	190.0	nM	6.72	Agonist activity at dog PPARalpha	22133631
Unchecked	EC50	=	610.0	nM	6.21	Agonist activity at hamster PPARalpha	22133631
Peroxisome proliferator-activated receptor delta	EC50	=	2700.0	nM	5.57	Agonist activity at dog PPARdelta	22133631
Peroxisome proliferator-activated receptor delta	EC50	=	3000.0	nM	5.52	Transactivation of human PPARdelta expressed in CHO-K1 cells	22133631
Peroxisome proliferator-activated receptor alpha	EC50	=	3600.0	nM	5.44	Agonist activity at rat PPARalpha	22133631
Peroxisome proliferator-activated receptor alpha	EC50	=	4700.0	nM	5.33	Agonist activity at mouse PPARalpha	22133631
Peroxisome proliferator-activated receptor delta	EC50	=	6600.0	nM	5.18	Agonist activity at mouse PPARdelta	22133631
Peroxisome proliferator-activated receptor gamma	EC50	=	6600.0	nM	5.18	Agonist activity at GAL4-tagged PPARgamma (unknown origin)	25491112
Peroxisome proliferator-activated receptor gamma	EC50	=	9600.0	nM	5.02	Transactivation of human PPARgamma expressed in CHO-K1 cells	22133631
Peroxisome proliferator-activated receptor gamma	EC50	=	11000.0	nM	4.96	Agonist activity at dog PPARgamma	22133631
Peroxisome proliferator-activated receptor gamma	EC50	=	12000.0	nM	4.92	Agonist activity at mouse PPARgamma	22133631
Peroxisome proliferator-activated receptor gamma	EC50	=	13000.0	nM	4.89	Agonist activity at rat PPARgamma	22133631
Peroxisome proliferator-activated receptor delta	EC50	=	13000.0	nM	4.89	Agonist activity at GAL4-tagged PPARdelta (unknown origin)	25491112

Literature References

PubMed	DOI	Target Context	# Activities
22133631	10.1016/j.bmcl.2011.11.002	Canis familiaris	23
22133631	10.1016/j.bmcl.2011.11.002	Unchecked	8
22133631	10.1016/j.bmcl.2011.11.002	Rattus norvegicus	5
22133631	10.1016/j.bmcl.2011.11.002	Peroxisome proliferator-activated receptor alpha	4
22133631	10.1016/j.bmcl.2011.11.002	Peroxisome proliferator-activated receptor gamma	4
22133631	10.1016/j.bmcl.2011.11.002	Peroxisome proliferator-activated receptor delta	3
25491112	10.1016/j.bmcl.2014.11.052	Peroxisome proliferator-activated receptor alpha	1
25491112	10.1016/j.bmcl.2014.11.052	Peroxisome proliferator-activated receptor delta	1
25491112	10.1016/j.bmcl.2014.11.052	Peroxisome proliferator-activated receptor gamma	1

Data from ChEMBL 36 via Core Engine