PRINABEREL

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Search structure


Synonyms	ERB-041 PF-00913086 Prinaberel
Status
Molecule Category	UNKNOWN
UNII	A9C8MNF7CA


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

Structure


InChI Key	MQIMZDXIAHJKQP-UHFFFAOYSA-N
Smiles	C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChI	InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H10FNO3
Molecular Weight	271.25
AlogP	3.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.49
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	20.0

Bioactivity

Mechanism of Action	Action	Reference
Estrogen receptor beta agonist	AGONIST	Wikipedia PubMed PubMed PubMed


Protein: Estrogen receptor beta Description: Estrogen receptor beta Organism : Homo sapiens Q92731 ENSG00000140009

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1	-	1216	-	-	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2	-	5-5	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escherichia coli	Rattus norvegicus	3.14 nM
Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escherichia coli	Rattus norvegicus	618.0 nM
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand	Homo sapiens	5.0 nM
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli	Mus musculus	3.7 nM
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli	Mus musculus	746.0 nM
Binding affinity to ERbeta	None	5.0 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	-0.24 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-54.98 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-31.37 %
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	0.61 %		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	0.0 %		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	0.61 %		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	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL450940
DrugBank	DB06832
FDA SRS	A9C8MNF7CA
Guide to Pharmacology	6700
PDB	041
PubChem	656954
SureChEMBL	SCHEMBL1379424
ZINC	ZINC000003817763

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).