INT131

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Search structure


Synonyms	AMG-131 CHS-131 INT-131 Ibrigampar Int131 T-0903131 T0903131 T131
Status
Molecule Category	UNKNOWN
UNII	E7ILQ6U50J


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NMRWDFUZLLQSBN-UHFFFAOYSA-N
Smiles	O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChI	InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H12Cl4N2O3S
Molecular Weight	514.22
AlogP	7.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	68.29
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	31.0

Bioactivity

Mechanism of Action	Action	Reference
Peroxisome proliferator-activated receptor gamma modulator	MODULATOR	PubMed PubMed Other


Protein: Peroxisome proliferator-activated receptor gamma Description: Peroxisome proliferator-activated receptor gamma Organism : Homo sapiens P37231 ENSG00000132170

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	25000	-	-	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3	4-170	17	-	10-10	-

Assay Description	Organism	Bioactivity	Reference
Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay	Homo sapiens	150.0 nM
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay	Homo sapiens	17.0 nM
Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay	Homo sapiens	170.0 nM
Agonist activity at human PPARgamma LBD expressed in HEK293 cells assessed as coactivator DRIP205 protein recruitment after 18 hrs by HTRF assay	Homo sapiens	4.0 nM
Displacement of [3H]rosiglitazone from human PPARgamma LBD expressed in HEK293 cells by filtration assay	Homo sapiens	10.0 nM
Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay	Homo sapiens	59.0 nM
Agonist activity at PPARgamma in human MKN45 cells assessed as cell differentiation after 5 days by Hoechst 33342 staining-based assay	Homo sapiens	500.0 nM
Displacement of [3H]rosiglitazone from PPARgamma (unknown origin)	Homo sapiens	10.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1236924
DrugBank	DB05490
FDA SRS	E7ILQ6U50J
PDB	Z12
SureChEMBL	SCHEMBL634767
ZINC	ZINC000006485945

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).