MUBRITINIB

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Search structure


Synonyms	Mubritinib TAK-165
Status
Molecule Category	UNKNOWN
UNII	V734AZP9BR


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

Structure


InChI Key	ZTFBIUXIQYRUNT-MDWZMJQESA-N
Smiles	FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChI	InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H23F3N4O2
Molecular Weight	468.48
AlogP	6.06
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	65.97
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	34.0

Bioactivity

Mechanism of Action	Action	Reference
Receptor protein-tyrosine kinase erbB-2 inhibitor	INHIBITOR	PubMed PubMed PubMed


Protein: Receptor protein-tyrosine kinase erbB-2 Description: Receptor tyrosine-protein kinase erbB-2 Organism : Homo sapiens P04626 ENSG00000141736

Assay Description	Organism	Bioactivity	Reference
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	82.24 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	19.27 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	12.48 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	29.92 %
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	0.32 %		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	0.01 %		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	-0.07 %		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	-0.07 %		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	0.01 %		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	0.32 %
Inhibition of mitochondrial complex 1 in bovine heart mitochondria incubated for 3 hrs and measured up to 30 mins by colorimetric method	Bos taurus	51.0 nM
Inhibition of mitochondrial complex I (unknown origin) incubated for 20 hrs by Colorimetric assay	Homo sapiens	51.0 nM
Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growth incubated for overnight in glucose-containing medium followed by compound addition and measured after 7 days by MTT assay	Homo sapiens	51.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1614707
DrugBank	DB12682
FDA SRS	V734AZP9BR
Guide to Pharmacology	6011
PubChem	6444692
SureChEMBL	SCHEMBL94943
ZINC	ZINC000011679877

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).