VELIPARIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
ATC L01XK05
UNII 01O4K0631N
EPA CompTox DTXSID90238456

Structure

InChI Key JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Smiles C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChI
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N4O
Molecular Weight 244.3
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 83.8
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 18.0

Bioactivity

Mechanism of Action Action Reference
PARP 1, 2 and 3 inhibitor INHIBITOR PubMed
Protein: PARP 1, 2 and 3
Description: Poly [ADP-ribose] polymerase 1
Organism : Homo sapiens
P09874 ENSG00000143799
Protein: PARP 1, 2 and 3
Description: Poly [ADP-ribose] polymerase 2
Organism : Homo sapiens
Q9UGN5 ENSG00000129484
Protein: PARP 1, 2 and 3
Description: Protein mono-ADP-ribosyltransferase PARP3
Organism : Homo sapiens
Q9Y6F1 ENSG00000041880
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
2-3000 1-355 2 5-5 97-97
Assay Description Organism Bioactivity Reference
Inhibition of human recombinant PARP1 Homo sapiens 5.0 nM
Inhibition of human recombinant PARP2 Homo sapiens 5.0 nM
Inhibition of PARP1 in human C41 cells Homo sapiens 2.0 nM
Inhibition of PARP1 by scintillation counting None 5.0 nM
Inhibition of PARP1 in human C41 cells after 30 mins by cell-based assay Homo sapiens 2.0 nM
Inhibition of PARP1 (unknown origin) Homo sapiens 19.0 nM
Inhibition of PARP1 (unknown origin) at 1 uM Homo sapiens 97.0 %
Inhibition of human PARP1 catalytic activity after 10 mins by ELISA Homo sapiens 16.0 nM
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay Homo sapiens 5.2 nM
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay Homo sapiens 10.0 nM
Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate at 10 uM by fluorescence assay relative to control Homo sapiens 33.0 %
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry Homo sapiens 6.0 nM
In vivo inhibition of PARP activity in peripheral blood mononuclear cells of refractory solid tumor and lymphoma patient at 10 mg dosed twice daily on days 1 to 5 in 21-day cycles co-treated with 50 mg cyclophosphamide once daily administered on days 1 to 5 Homo sapiens 50.0 %
In vivo inhibition of PARP activity in tumor tissue of refractory solid tumor and lymphoma patient at 10 mg dosed twice daily on days 1 to 5 in 21-day cycles co-treated with 50 mg cyclophosphamide once daily administered on days 1 to 5 Homo sapiens 80.0 %
In vivo inhibition of PARP activity in peripheral blood mononuclear cells of refractory solid tumor and lymphoma patient at 10 mg dosed twice daily on days 1 to 5 in 21-day cycles co-treated with 0.6 mg/m2/day, iv topotecan administered on days 1 to 5 Homo sapiens 50.0 %
In vivo inhibition of PARP activity in tumor tissue of refractory solid tumor and lymphoma patient at 10 mg dosed twice daily on days 1 to 5 in 21-day cycles co-treated with 0.6 mg/m2/day, iv topotecan administered on days 1 to 5 Homo sapiens 80.0 %
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis Homo sapiens 5.0 nM
Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by surface plasmon resonance analysis Homo sapiens 1.7 nM
Binding affinity to recombinant human HisGST-tagged PARP-2 catalytic domain by surface plasmon resonance analysis Homo sapiens 5.8 nM
Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis Homo sapiens 4.73 nM
Inhibition of PARP in human LoVo cells assessed as inhibition of poly(ADP)-ribose polymerization for 30 mins by fluorescence assay Homo sapiens 5.94 nM
Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 3.311 nM Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 3.3 nM
Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 354.81 nM Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 354.0 nM
Inhibition of recombinant human His6-tagged PARP1 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 35.48 nM Inhibition of recombinant human His6-tagged PARP1 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 35.2 nM
Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 17.38 nM Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 17.5 nM
Inhibition of recombinant human His6-tagged PARP2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 138.04 nM Inhibition of recombinant human His6-tagged PARP2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay Homo sapiens 137.0 nM
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA Homo sapiens 5.18 nM
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using sheared DNA as substrate measured after 1 hr in presence of NAD+ Homo sapiens 132.0 nM
Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA Homo sapiens 55.0 nM
Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA Homo sapiens 70.0 nM
Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay Homo sapiens 1.5 nM Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay Homo sapiens 1.479 nM
Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay Homo sapiens 10.0 nM
Inhibition of human PARP1 expressed in Escherichia coli using biotinylated histone H1 as substrate measured in presence of [3H]NAD+ by topcount scintillation counting method Homo sapiens 5.0 nM
Inhibition of human PARP2 expressed in Escherichia coli using biotinylated histone H1 as substrate measured in presence of [3H]NAD+ by topcount scintillation counting method Homo sapiens 2.9 nM
Inhibition of PARP1 (unknown origin) Homo sapiens 1.0 nM
Inhibition of PARP1 (unknown origin) at 100 nM Homo sapiens 97.0 %
Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA Homo sapiens 1.1 nM
Inhibition of PARP-2 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA Homo sapiens 1.3 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 -3.97 %
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 -0.38 % 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 -0.38 %
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 0.5 hrs by fluorescence polarization assay based DNA trapping activity assay Homo sapiens 400.0 nM

Cross References

Resources Reference
ChEBI 62880
ChEMBL CHEMBL506871
DrugBank DB07232
FDA SRS 01O4K0631N
Guide to Pharmacology 7417
PDB 78P
PharmGKB PA166131609
PubChem 11960529
SureChEMBL SCHEMBL422318
ZINC ZINC000084610155
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