Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003810 2
Target name Tax id
Lethal(3)malignant brain tumor-like protein 1 2697049.0
Phosphoglycerate kinase 2697049.0
Sphingomyelin phosphodiesterase 2697049.0
Phosphoglycerate kinase 2697049.0
glycosomal 2697049.0
Chymotrypsin 2697049.0
Apoptosis regulator Bcl-X 2697049.0
Vitamin D receptor 2697049.0
Mothers against decapentaplegic homolog 3 2697049.0
Serine/threonine-protein kinase PLK1 2697049.0
Geminin 2697049.0
DNA polymerase kappa 2697049.0
Aldehyde dehydrogenase 1A1 2697049.0
Replicase polyprotein 1ab 2697049.0
Microtubule-associated protein tau 2697049.0
Importin subunit beta-1/Snurportin-1 2697049.0
4'-phosphopantetheinyl transferase ffp 2697049.0
Putative fructose-1 2697049.0
6-bisphosphate aldolase 2697049.0
Lysine-specific demethylase 4A 2697049.0
Flap endonuclease 1 2697049.0
6-phospho-1-fructokinase 2697049.0
DNA polymerase eta 2697049.0
Glutaminase kidney isoform 2697049.0
mitochondrial 2697049.0
ATP-dependent DNA helicase Q1 2697049.0
Induced myeloid leukemia cell differentiation protein Mcl-1 2697049.0
DNA-(apurinic or apyrimidinic site) lyase 2697049.0
Histone acetyltransferase GCN5 2697049.0
Tyrosyl-DNA phosphodiesterase 1 2697049.0
Isocitrate dehydrogenase [NADP] cytoplasmic 2697049.0
Rap guanine nucleotide exchange factor 3 2697049.0
Histone-lysine N-methyltransferase 2697049.0
H3 lysine-9 specific 3 2697049.0
Bromodomain adjacent to zinc finger domain protein 2B 2697049.0
Bloom syndrome protein 2697049.0
Werner syndrome ATP-dependent helicase 2697049.0
DNA polymerase beta 2697049.0
Chromobox protein homolog 1 2697049.0
Runt-related transcription factor 1/Core-binding factor subunit beta 2697049.0
Menin/Histone-lysine N-methyltransferase MLL 2697049.0
DNA polymerase iota 2697049.0
Lysine-specific demethylase 4D-like 2697049.0
299.312
Chemical Representations
InChI InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)
InChI Key OTDJAMXESTUWLO-UHFFFAOYSA-N
SMILES Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
Molecular Formula C10H13N5O4S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP -1.691 Computed by RDKit
Heavy Atom Count 20 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 139.540 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
ATP-dependent DNA helicase Q1 Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] CHEMBL1201862
Lysine-specific demethylase 4D-like Potency = 2818.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency = 3548.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 5011.9 nM PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Apoptosis regulator Bcl-X IC50 = 34008.0 nM PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of BCL2-related protein, long isoform (BCLXL). (Class of assay: confirmatory) [Related pubchem assays: 2129 (Screening assay (BCLXL inhibitors).), 2057 (Screening assay (MCL-1 inhibitors).), 2144 (Summary AID.), 2166 (Screening assay (BCLXL inhibitors).)] CHEMBL1201862
Microtubule-associated protein tau Potency = 11220.2 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 7943.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 6309.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 4940.0 nM PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)] CHEMBL1201862
Microtubule-associated protein tau Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) CHEMBL1201862
Putative fructose-1,6-bisphosphate aldolase Potency = 6294.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] CHEMBL1201862
Lethal(3)malignant brain tumor-like protein 1 Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] CHEMBL1201862
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 7344.94 nM PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)] CHEMBL1201862
DNA polymerase beta Potency = 158.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Bloom syndrome protein Potency = 7943.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] CHEMBL1201862
Lysine-specific demethylase 4A Potency 7943.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] CHEMBL1201862
Histone acetyltransferase GCN5 Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] CHEMBL1201862
6-phospho-1-fructokinase Potency 19011.5 nM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 1995.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
Bromodomain adjacent to zinc finger domain protein 2B Potency 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] CHEMBL1201862
Runt-related transcription factor 1/Core-binding factor subunit beta Potency 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] CHEMBL1201862
Vitamin D receptor Potency 70794.6 nM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] CHEMBL1201862
Importin subunit beta-1/Snurportin-1 Potency 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] CHEMBL1201862
Chromobox protein homolog 1 Potency 56234.1 nM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] CHEMBL1201862
Flap endonuclease 1 Potency 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] CHEMBL1201862
DNA polymerase iota Potency 2511.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
DNA polymerase eta Potency 3981.1 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] CHEMBL1201862
HepG2 Potency 3548.1 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] CHEMBL1201862
DNA polymerase kappa Potency 39810.7 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] CHEMBL1201862
Mothers against decapentaplegic homolog 3 Potency 4466.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
Unchecked Potency 6309.6 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of binding or entry into cells for Marburg Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249, AID540278] CHEMBL1201862
Phosphoglycerate kinase, glycosomal Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) CHEMBL1201862
Geminin Potency 8199.5 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) CHEMBL1201862
Glutaminase kidney isoform, mitochondrial Potency 11220.2 nM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) CHEMBL1201862
Sphingomyelin phosphodiesterase Potency 39810.7 nM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) CHEMBL1201862
Werner syndrome ATP-dependent helicase Potency 28183.8 nM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) CHEMBL1201862
Unchecked AbsAC26_uM 4.98 uM PubChem BioAssay. Luciferase Reporter Cell Based HTS to identify inhibitors of N-linked Glycosylation Measured in Cell-Based System Using Plate Reader - 2146-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 20596.2 nM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-IDH1KD cell line. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 8199.5 nM PubChem BioAssay. qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in absence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 4109.5 nM PubChem BioAssay. qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in presence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Phosphoglycerate kinase Potency 11570.1 nM PubChem BioAssay. qHTS for inhibitors of Phosphogylcerate Kinase: Hit Validation Screen. (Class of assay: confirmatory) CHEMBL1201862
Isocitrate dehydrogenase [NADP] cytoplasmic Potency 14581.0 nM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase kappa Potency 15003.0 nM PubChem BioAssay. qHTS for Inhibitors of Polymerase Kappa: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase eta Potency 26854.5 nM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 17782.8 nM PubChem BioAssay. qHTS for Inhibitors of AMA1-RON; Towards Development of Antimalarial Drug Lead: Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Serine/threonine-protein kinase PLK1 Potency 10621.3 nM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
DNA-(apurinic or apyrimidinic site) lyase Potency 25118.9 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase iota Potency 33587.5 nM PubChem BioAssay. qHTS for Inhibitors of Polymerase Iota: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) CHEMBL1201862
Rap guanine nucleotide exchange factor 3 Potency 15848.9 nM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) CHEMBL1201862
Replicase polyprotein 1ab Inhibition = 100.52 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
Replicase polyprotein 1ab IC50 = 1080.0 nM SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate CHEMBL4495564
Chymotrypsin Inhibition = 7.56 % Chymotrypsin inhibition percentage at 10 µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = 29.22 % 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 CHEMBL4495565
SARS-CoV-2 Inhibition = 29.22 % 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 CHEMBL4495565