TUCIDINOSTAT

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Synonyms
Status
Molecule Category UNKNOWN
UNII 87CIC980Y0

Structure

InChI Key SZMJVTADHFNAIS-BJMVGYQFSA-N
Smiles Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChI
InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19FN4O2
Molecular Weight 390.42
AlogP 3.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 97.11
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Inhibition of HDAC enzymatic activity in human HeLa cells at 1 uM incubated for 10 mins in presence of substrate by colorimetric activity assay Homo sapiens 17.5 %
Inhibition of HDAC enzymatic activity in human HeLa cells at 5 uM incubated for 10 mins in presence of substrate by colorimetric activity assay Homo sapiens 37.3 %
Inhibition of HDAC enzymatic activity in human HeLa cells at 10 uM incubated for 10 mins in presence of substrate by colorimetric activity assay Homo sapiens 62.1 %
Inhibition of HDAC enzymatic activity in human HeLa cells at 50 uM incubated for 10 mins in presence of substrate by colorimetric activity assay Homo sapiens 78.4 %
Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay Homo sapiens 112.0 nM
Inhibition of recombinant full length human HDAC1 (1 to 482 residues) expressed in baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorometric method Homo sapiens 130.0 nM
Inhibition of recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus expression system using Ac-peptide as substrate incubated for 60 mins by fluorometric method Homo sapiens 110.0 nM
Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 (395 to 489 residus) using Ac-peptide as substrate incubated for 60 mins by fluorometric method Homo sapiens 330.0 nM
Antiproliferative activity against human HCT116 cells assessed as reduction in cell viability after 72 hrs by CCK8 assay Homo sapiens 340.0 nM
Antiproliferative activity against human K562 cells assessed as reduction in cell viability after 72 hrs by CCK8 assay Homo sapiens 320.0 nM
Antiproliferative activity against human HL60 cells assessed as reduction in cell viability after 72 hrs by CCK8 assay Homo sapiens 2.2 nM
Antiproliferative activity against human HEL cells assessed as reduction in cell viability after 72 hrs by CCK8 assay Homo sapiens 13.0 nM
Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate at 50 uM by fluorescence assay relative to control Homo sapiens 90.9 %
Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control Homo sapiens 296.0 nM
Inhibition of HDAC2 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control Homo sapiens 450.0 nM
Inhibition of HDAC3 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control Homo sapiens 265.0 nM
Inhibition of HDAC8 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control Homo sapiens 833.0 nM
Inhibition of HDAC10 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control Homo sapiens 235.0 nM
Inhibition of HDAC11 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control Homo sapiens 760.0 nM
Antiproliferative activity against human K562 assessed as reduction in cell viability measured after 72 hrs using alamar blue based fluorescence method Homo sapiens 747.0 nM
Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay Homo sapiens 167.0 nM
Antiproliferative activity against human K562 cells measured after 48 hrs by MTT assay Homo sapiens 870.0 nM
Cytotoxicity against human CCRF-CEM cells by MTT assay Homo sapiens 630.0 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 16.87 %
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 1.62 % 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 1.62 %
Inhibition of HDAC10 (unknown origin) Homo sapiens 100.0 nM
Inhibition of HDAC1 (unknown origin) Homo sapiens 100.0 nM
Inhibition of HDAC2 (unknown origin) Homo sapiens 200.0 nM
Inhibition of HDAC3 (unknown origin) Homo sapiens 100.0 nM
Inhibition of HDAC8 (unknown origin) Homo sapiens 700.0 nM
Inhibition of HDAC11 (unknown origin) Homo sapiens 400.0 nM
Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay Homo sapiens 196.0 nM

Cross References

Resources Reference
ChEBI 135918
ChEMBL CHEMBL3621988
DrugBank DB06334
DrugCentral 4973
FDA SRS 87CIC980Y0
PubChem 12136798
SureChEMBL SCHEMBL4483082
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