Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003635 2
Target name Tax id
Glycoprotein hormones alpha chain 9606.0
Survival motor neuron protein 9606.0
ATPase family AAA domain-containing protein 5 9606.0
DNA polymerase iota 9606.0
DNA polymerase beta 9606.0
Nuclear receptor subfamily 0 group B member 1 9606.0
Prelamin-A/C 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
244.207
Chemical Representations
InChI InChI=1S/C8H12N4O5/c9-4-1-10-12(8(16)11-4)7-6(15)5(14)3(2-13)17-7/h1,3,5-7,13-15H,2H2,(H2,9,11,16)
InChI Key OZQDLJNDRVBCST-UHFFFAOYSA-N
SMILES Nc1cnn(C2OC(CO)C(O)C2O)c(=O)n1
Molecular Formula C8H12N4O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP -3.168 Computed by RDKit
Heavy Atom Count 17 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 143.720 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Prelamin-A/C Potency = 50.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) CHEMBL1201862
Unchecked EC50 = 14257.0 nM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibitors of Luciferase Translation or Activity in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1813 (Primary HTS), 1827 (Project Summary)] CHEMBL1201862
Survival motor neuron protein Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) CHEMBL1201862
Unchecked CC50 = 5980.0 nM PUBCHEM_BIOASSAY: An HTS Cytotoxicity Screen to evaluate New Inhibitors of Respiratory Syncytial Virus (RSV). (Class of assay: confirmatory) [Related pubchem assays: 2391 ] CHEMBL1201862
Unchecked IC50 = 1910.0 nM PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors of Respiratory syncytial virus (RSV). (Class of assay: confirmatory) CHEMBL1201862
Unchecked EC50 > 120000.0 nM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibitors of 5'UTR Stem-Loop Driven Prion Protein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1827 (Project Summary), 1813 (Primary HTS)] CHEMBL1201862
Unchecked EC50 = 14703.0 nM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of of 5'UTR Stem-Loop Driven Alpha-Synuclein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1827 (Project Summary), 1813 (Primary HTS)] CHEMBL1201862
DNA polymerase beta Potency = 100000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 461.1 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 16353.5 nM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] CHEMBL1201862
DNA polymerase iota Potency 89125.1 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
Vero IC50 11770.0 nM PUBCHEM_BIOASSAY: A Cell-Based Confirmatory Screen for Compounds that Inhibit VEEV, TC-83. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588723] CHEMBL1201862
HEK293 Potency 10000.0 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] CHEMBL1201862
Unchecked Potency 1000.0 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
Glycoprotein hormones alpha chain Potency 501.2 nM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) CHEMBL1201862
No relevant target IC50 > 67547.0 nM PubChem BioAssay. Counterscreen for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): Luminescence-based cell-based high throughput dose response assay for nonselective inhibitors/assay artifacts using AP2 mutant SF-1 (NR5A1) Transactivation Assay. (Class of assay: confirmatory) CHEMBL1201862
Nuclear receptor subfamily 0 group B member 1 IC50 > 22516.0 nM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 28183.8 nM PubChem BioAssay. qHTS for Stage-Specific Inhibitors of Vaccinia Orthopoxvirus: mCherry Reporter Primary qHTS. (Class of assay: confirmatory) CHEMBL1201862
Candida albicans MIC > 20000.0 nM Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 CHEMBL4513161
Filobasidiella neoformans MIC > 20000.0 nM Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) CHEMBL4513161
Escherichia coli MIC > 20000.0 nM Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) CHEMBL4513161
Klebsiella pneumoniae MIC > 20000.0 nM Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) CHEMBL4513161
Pseudomonas aeruginosa MIC > 20000.0 nM Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) CHEMBL4513161
Acinetobacter baumannii MIC > 20000.0 nM Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 CHEMBL4513161
Pseudomonas aeruginosa MIC > 20000.0 nM Antibacterial activity against Pseudomonas aeruginosa PAO397 [PAO1 d(mexAB-oprM) d(mexCD-oprJ) d(mexEF-oprN) d(mexJKL) d(mexXY) d(opmH)] (CO-ADD:GN_211); MIC in CAMBH media using NBS plates, by OD(600) CHEMBL4513161
Staphylococcus aureus subsp. aureus MIC > 20000.0 nM Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) CHEMBL4513161
Erythrocyte HC10 > 20.0 uM Haemolysis of human Red Blood Cells (CO-ADD:HA_150); HC10, by OD(450) CHEMBL4513161
HEK293 CC50 > 20000.0 nM Cytotoxicity against HEK293 cells (CO-ADD:MA_007); CC50 by cell viability assay in DMEM (10% FBS) media using TC plates, by Resazurin F(560/590) CHEMBL4513161