RESATORVID

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Search structure


Synonyms	Cli-095 Resatorvid TAK-242 Tak-242
Status
Molecule Category	UNKNOWN
UNII	H2MZ648C31


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

Structure


InChI Key	LEEIJTHMHDMWLJ-CQSZACIVSA-N
Smiles	CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl
InChI	InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H17ClFNO4S
Molecular Weight	361.82
AlogP	3.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	72.47
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
Toll-like receptor 4 inhibitor	INHIBITOR	PubMed PubMed PubMed


Protein: Toll-like receptor 4 Description: Toll-like receptor 4 Organism : Homo sapiens O00206 ENSG00000136869

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Toll-like and Il-1 receptors	-	6	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells	Mus musculus	1.8 nM
Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells by ELISA	Mus musculus	1.9 nM
Inhibition of LPS-induced IL6 production in mouse RAW264.7 cells by ELISA	Mus musculus	1.3 nM
Inhibition of TLR4 in LPS/INFgamma stimulated mouse peritoneal macrophages assessed as inhibition of IL1-beta after 20 hrs by ELISA analysis	Mus musculus	5.7 nM
Inhibition of human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2/CD14 assessed as reduction in LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 2 hrs followed by LPS stimulation for 20 hrs by colorimetric assay	Homo sapiens	680.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	0.53 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	9.27 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	18.5 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.67 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.87 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.87 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.67 %

Cross References

Resources	Reference
ChEMBL	CHEMBL225157
DrugBank	DB05943
FDA SRS	H2MZ648C31
Guide to Pharmacology	9036
PubChem	11703255
SureChEMBL	SCHEMBL872197
ZINC	ZINC000013982410

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).