TASELISIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
UNII L08J2O299M
EPA CompTox DTXSID00155842

Structure

InChI Key BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Smiles Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
InChI
InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N8O2
Molecular Weight 460.54
AlogP 3.17
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 118.67
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Bioactivity

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed DOI Other
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit beta
Organism : Homo sapiens
O00459 ENSG00000105647
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit alpha
Organism : Homo sapiens
P27986 ENSG00000145675
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Organism : Homo sapiens
P42338 ENSG00000051382
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Organism : Homo sapiens
P48736 ENSG00000105851
Protein: PI3-kinase class I
Description: Phosphoinositide 3-kinase regulatory subunit 5
Organism : Homo sapiens
Q8WYR1 ENSG00000141506
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit gamma
Organism : Homo sapiens
Q92569 ENSG00000117461
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- - - 1200 -
Enzyme Transferase
- 4-31 - 0-0 70
Assay Description Organism Bioactivity Reference
Cytotoxicity against human PC3 cells Homo sapiens 571.0 nM
Inhibition of PI3Kalpha in human PC3 cells assessed as reduction of AKT phosphorylation Homo sapiens 31.0 nM
Inhibition of PI3Kdelta (unknown origin) Homo sapiens 0.12 nM
Inhibition of PI3Kgamma (unknown origin) Homo sapiens 0.97 nM
Inhibition of PI3Kbeta (unknown origin) Homo sapiens 9.1 nM
Inhibition of human VPS34 Homo sapiens 374.0 nM
Inhibition of human VPS34 at 1 uM Homo sapiens 69.9 %
Inhibition of PI3Kgamma (unknown origin) at 1 uM Homo sapiens 90.6 %
Inhibition of PI3Kdelta (unknown origin) at 1 uM Homo sapiens 97.9 %
Inhibition of PI3Kalpha (unknown origin) at 1 uM Homo sapiens 98.6 %
Inhibition of PI3KC2beta (unknown origin) at 1 uM Homo sapiens 80.4 %
Inhibition of PI3KC2beta (unknown origin) Homo sapiens 292.0 nM
Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AKT phosphorylation at S473 Homo sapiens 4.0 nM
Cytotoxicity against human MCF7-neo/Her2 cells after 3 to 4 days by CellTitre-Glo assay Homo sapiens 25.0 nM
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay Homo sapiens 0.29 nM
Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay Homo sapiens 0.3 nM
Antiproliferative activity against human MCF7-neo/Her2 cells after 3 days by luminescence plate reader method Homo sapiens 30.0 nM
Cytotoxicity against human KPL4 cells after 4 days by luminescence plate reader method Homo sapiens 10.0 nM
Decrease in phosphorylated Akt in nude mouse xenografted with human MCF7-neo/Her2 cells at 25 mg/kg administered as single dose after 1 hr by immunoassay Mus musculus 74.0 %
Inhibition of PI3K alpha (unknown origin) Homo sapiens 0.7 nM
Inhibition of PI3K delta (unknown origin) Homo sapiens 0.7 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 24.07 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 0.95 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 14.9 %
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 1.1 % 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 0.06 % 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 0.06 % 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 1.1 %

Cross References

Resources Reference
ChEMBL CHEMBL2387080
DrugBank DB12108
FDA SRS L08J2O299M
Guide to Pharmacology 7794
PDB 799
PharmGKB PA166163227
PubChem 51001932
SureChEMBL SCHEMBL1485247
ZINC ZINC000068267049
CONTENTS