NEMIRALISIB

/static/temp/default.svg

Search structure


Synonyms	GSK-2269557 GSK-2269557 FREE BASE GSK-2269557A GSK2269557A Nemiralisib
Status
Molecule Category	UNKNOWN
UNII	OEP8JJ3OZR


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

Structure


InChI Key	MCIDWGZGWVSZMK-UHFFFAOYSA-N
Smiles	CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
InChI	InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H28N6O
Molecular Weight	440.55
AlogP	4.89
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	76.98
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
PI3-kinase p110-delta subunit inhibitor	INHIBITOR	PubMed Other ClinicalTrials


Protein: PI3-kinase p110-delta subunit Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Organism : Homo sapiens O00329 ENSG00000171608

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	-	1585	-	0	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of PI3Kdelta	None	100.0 nM
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method	Homo sapiens	0.1259 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-37.72 %
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	2.55 %		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	2.55 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2216859
DrugBank	DB16253
FDA SRS	OEP8JJ3OZR
Guide to Pharmacology	9425
PDB	VVX
PubChem	49784002
SureChEMBL	SCHEMBL109919
ZINC	ZINC000095564436

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).