SAPANISERTIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII JGH0DF1U03

Structure

InChI Key GYLDXIAOMVERTK-UHFFFAOYSA-N
Smiles CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChI
InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15N7O
Molecular Weight 309.33
AlogP 2.38
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 121.67
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 23.0

Bioactivity

Mechanism of Action Action Reference
Serine/threonine-protein kinase mTOR inhibitor INHIBITOR PubMed PubMed
Protein: Serine/threonine-protein kinase mTOR
Description: Serine/threonine-protein kinase mTOR
Organism : Homo sapiens
P42345 ENSG00000198793
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
- 1 0 1-1 -
Enzyme Transferase
- - 15 28 -
Other cytosolic protein
- 5 - - -
Unclassified protein
- 1 - - -
Assay Description Organism Bioactivity Reference
Antiproliferative activity against human PC3 cells measured after 72 hrs by Alamar blue dye-based fluorescence analysis Homo sapiens 100.0 nM
Inhibition of recombinant human GST-tagged mTOR (1360 to 2549 residues) catalytic domain assessed as inhibition of GFP labeled 4EBP1 phosphorylation measured after 1 hr by LanthaScreen assay Homo sapiens 100.0 nM
Inhibition of human PI3Kgamma using PIP2 as substrate by HTRF assay Homo sapiens 100.0 nM
Inhibition of human mTOR (1382 to 2549 residues) expressed in mammalian expression system by KINOMEscan assay Homo sapiens 0.092 nM
Inhibition of human PI3Kalpha (108 to 1068 residues) expressed in mammalian expression system by KINOMEscan assay Homo sapiens 15.0 nM
Inhibition of human PI3Kbeta (118 to 1070 residues) expressed in mammalian expression system by KINOMEscan assay Homo sapiens 81.0 nM
Inhibition of human PI3Kdelta (108 to 1044 residues) expressed in mammalian expression system by KINOMEscan assay Homo sapiens 30.0 nM
Inhibition of human PI3Kgamma (144 to 1102 residues) expressed in mammalian expression system by KINOMEscan assay Homo sapiens 3.7 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 84.92 %
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay Homo sapiens 1.0 nM
Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay Homo sapiens 1.0 nM
Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay Homo sapiens 5.0 nM
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay Homo sapiens 28.0 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 19.89 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 1.66 %
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 0.43 % 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 2.23 % 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 0.43 % 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 2.23 %
Inhibition of PI3K-gamma (unknown origin) by HTRF assay Homo sapiens 200.0 nM
Inhibition of PI3K-delta (unknown origin) by HTRF assay Homo sapiens 200.0 nM
Inhibition of PI3K-beta (unknown origin) by HTRF assay Homo sapiens 200.0 nM
Inhibition of PI3K-alpha (unknown origin) by HTRF assay Homo sapiens 200.0 nM
Inhibition of mTOR (unknown origin) by LanthaScreen assay Homo sapiens 1.4 nM
Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 31.0 nM
Antiproliferative activity against human HCT-116 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 48.0 nM
Antiproliferative activity against human MCF7 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 53.0 nM
Antiproliferative activity against human HeLa cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 36.0 nM
Antiproliferative activity against human CNE-2 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 101.0 nM
Antiproliferative activity against human A549 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 174.0 nM
Antiproliferative activity against human Huh-7 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 7.0 nM
Antiproliferative activity against human SNU-423 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 15.0 nM
Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay Homo sapiens 8.0 nM
Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in the presence of ATP incubated for 30 mins by Lance ultra assay Homo sapiens 0.64 nM
Cytotoxicity against human L02 cells assessed as reduction in cell viability measured after 72 hrs by MTT assay Homo sapiens 280.0 nM

Cross References

Resources Reference
ChEBI 91450
ChEMBL CHEMBL3545097
DrugBank DB11836
FDA SRS JGH0DF1U03
Guide to Pharmacology 7933
PDB FE5
PubChem 45375953
SureChEMBL SCHEMBL7902875
ZINC ZINC000073069271
CONTENTS