PF-5190457

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Search structure


Synonyms	Pf-05190457 Pf-5190457
Status
Molecule Category	UNKNOWN
UNII	FF33NL9U5G


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

Structure


InChI Key	ZIUDADZJCKGWKR-AREMUKBSSA-N
Smiles	Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1
InChI	InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H32N6OS
Molecular Weight	512.68
AlogP	4.62
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	66.63
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	37.0

Bioactivity

Mechanism of Action	Action	Reference
Ghrelin receptor inverse agonist	INVERSE AGONIST	PubMed PubMed PubMed


Protein: Ghrelin receptor Description: Growth hormone secretagogue receptor type 1 Organism : Homo sapiens Q92847 ENSG00000121853

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	6900	-	-	-
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) GRP-related receptor	-	-	-	7-7
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor	-	3700	-	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay	Homo sapiens	6.607 nM
Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA	Homo sapiens	6.607 nM
Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as minimum inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA relative to control	Homo sapiens	-29.0 %
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	-3.57 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	2.649 %
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	-0.09 %		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	-0.09 %

Cross References

Resources	Reference
ChEMBL	CHEMBL3287218
DrugBank	DB14870
FDA SRS	FF33NL9U5G
Guide to Pharmacology	9060
PubChem	58438464
SureChEMBL	SCHEMBL2445443
ZINC	ZINC000072317087

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).