Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003193 7
Target name Tax id
Lethal(3)malignant brain tumor-like protein 1
Aldehyde dehydrogenase 1A1
Lysosomal alpha-glucosidase
Microtubule-associated protein tau
ATPase family AAA domain-containing protein 5
Glucagon-like peptide 1 receptor
Tyrosyl-DNA phosphodiesterase 1
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
Bromodomain adjacent to zinc finger domain protein 2B
DNA polymerase iota
Mothers against decapentaplegic homolog 3
DNA polymerase beta
Glutaminase kidney isoform
mitochondrial
Geminin
404.470
Chemical Representations
InChI InChI=1S/C23H24N4O3/c1-2-26-22(29)20(19(28)15-25-13-12-17-10-6-7-11-18(17)25)21(24)27(23(26)30)14-16-8-4-3-5-9-16/h3-11H,2,12-15,24H2,1H3
InChI Key CWZWLADUNKKPBX-UHFFFAOYSA-N
SMILES CCn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
Molecular Formula C23H24N4O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Unmatch
Calculated Properties
logP 1.906 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 90.330 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked Conc @ Max Fold Incr = 0.195 um PUBCHEM_BIOASSAY: A high-throughput screen to identify small molecule compounds that augment HSV replication. (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 12589.3 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
Aldehyde dehydrogenase 1A1 Potency = 37650.5 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
Microtubule-associated protein tau Potency = 44668.4 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Lethal(3)malignant brain tumor-like protein 1 Potency = 794.3 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
DNA polymerase beta Potency = 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 44668.4 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 39810.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 29092.9 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 14715.7 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
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
Plasmodium falciparum Potency 9285.0 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
Mothers against decapentaplegic homolog 3 Potency 7079.5 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
Vero CC50 > 40000.0 nM PUBCHEM_BIOASSAY: Vero Cytotoxicity Assay: A Cell Based Secondary Assay to Explore Cytotoxicity of Compounds that Inhibit Flavivirus Genomic Capping Enzyme. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588689, AID588708] CHEMBL1201862
Geminin Potency 18356.4 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 8912.5 nM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 28183.8 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 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 20596.2 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 14125.4 nM PubChem BioAssay. qHTS for Stage-Specific Inhibitors of Vaccinia Orthopoxvirus: mCherry Reporter Primary qHTS. (Class of assay: confirmatory) CHEMBL1201862