Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000670 2
Target name Tax id
Chromobox protein homolog 1 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
Lysosomal alpha-glucosidase 9606.0
Microtubule-associated protein tau 9606.0
Muscleblind-like protein 1 9606.0
ATPase family AAA domain-containing protein 5 9606.0
4'-phosphopantetheinyl transferase ffp 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Luciferin 4-monooxygenase 9606.0
DNA polymerase beta 9606.0
Glucagon-like peptide 1 receptor 9606.0
Geminin 9606.0
429.437
Chemical Representations
InChI InChI=1S/C19H23N7O5/c1-2-30-11-6-4-3-5-10(11)7-23-25-19-24-13-16(20)21-9-22-17(13)26(19)18-15(29)14(28)12(8-27)31-18/h3-7,9,12,14-15,18,27-29H,2,8H2,1H3,(H,24,25)(H2,20,21,22)/b23-7+/t12-,14-,15-,18-/m0/s1
InChI Key FUQMJTSHRCAXGW-QDOVLLSLSA-N
SMILES CCOc1ccccc1/C=N/Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
Molecular Formula C19H23N7O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Calculated Properties
logP -0.135 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 12 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 173.160 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Microtubule-associated protein tau Potency = 14125.4 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
Microtubule-associated protein tau Potency = 22387.2 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 56234.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Lysosomal alpha-glucosidase Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] CHEMBL1201862
DNA polymerase beta Potency = 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 5011.9 nM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Chronic Active B-Cell Receptor Signaling. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485345, AID485355] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 18348.9 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
Plasmodium falciparum Potency 414.7 nM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] CHEMBL1201862
Chromobox protein homolog 1 Potency 5623.4 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
Plasmodium falciparum Potency 3696.4 nM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] CHEMBL1201862
Luciferin 4-monooxygenase Potency 19011.5 nM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] CHEMBL1201862
Geminin Potency 8199.5 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 12589.3 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 794.3 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 23109.3 nM PubChem BioAssay. qHTS Assay to Find Inhibitors of Chronic Active B-Cell Receptor Signaling: Hit Validation in Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 1835.6 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 1158.2 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
Unchecked Potency 1412.5 nM PubChem BioAssay. qHTS for Inhibitors of AMA1-RON; Towards Development of Antimalarial Drug Lead: Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Muscleblind-like protein 1 Potency 22387.2 nM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) CHEMBL1201862