PARSACLISIB

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Search structure


Synonyms	INCB-050465 INCB050465 Incb050465 Parsaclisib
Status
Molecule Category	UNKNOWN
UNII	OS7097575K


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

Structure


InChI Key	ZQPDJCIXJHUERQ-QWRGUYRKSA-N
Smiles	CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChI	InChI=1S/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/t10-,11-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H22ClFN6O2
Molecular Weight	432.89
AlogP	3.12
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	107.95
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	30.0

Bioactivity

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


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	-	1-2	-	-	-
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	75000	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of PI3Kdelta in human B-cells	Homo sapiens	1.0 nM
Cytotoxicity against human B cells	Homo sapiens	0.15 nM
Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in AKT phosphorylation incubated for 2 hrs by Alexa flour 488 based FACS analysis	Homo sapiens	1.1 nM
Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay	Homo sapiens	1.0 nM
Cytotoxicity against human SUDHL6 cells assessed as reduction in cell viability incubated for 4 days by celltiter glo luminescent assay	Homo sapiens	1.6 nM
Cytotoxicity against human Pfeiffer cells assessed as reduction in cell viability incubated for 4 days by [3H]-thymidine incorporation based liquid scintillation counter method	Homo sapiens	2.5 nM
Cytotoxicity against human Pfeiffer cells assessed as reduction in protein binding adjusted cell viability incubated for 4 days by [3H]-thymidine incorporation based liquid scintillation counter method	Homo sapiens	4.2 nM
Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgE antibody-induced CD63 expression by flow cast kit method	Homo sapiens	2.0 nM
Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]-ATP based scintillation counting method	Homo sapiens	1.1 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4297615
DrugBank	DB14867
FDA SRS	OS7097575K
Guide to Pharmacology	10098
PubChem	86677874
SureChEMBL	SCHEMBL14736228

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).