Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001804 7
Target name Tax id
Chromobox protein homolog 1 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Ras-related protein Rab-9A 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
Inositol monophosphatase 1 9606.0
Bromodomain adjacent to zinc finger domain protein 2B 9606.0
DNA polymerase beta 9606.0
Geminin 9606.0
353.426
Chemical Representations
InChI InChI=1S/C19H23N5O2/c1-23-16-15(17(25)22-19(23)26)24(12-13-8-4-2-5-9-13)18(21-16)20-14-10-6-3-7-11-14/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,20,21)(H,22,25,26)
InChI Key DCPLTJZOWASZQU-UHFFFAOYSA-N
SMILES Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2Cc1ccccc1
Molecular Formula C19H23N5O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Match
Calculated Properties
logP 2.216 Computed by RDKit
Heavy Atom Count 26 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 84.710 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Ras-related protein Rab-9A Potency = 3981.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency = 2059.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 22387.2 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
Inositol monophosphatase 1 Potency = 3981.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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
Plasmodium falciparum Potency 10417.9 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 39810.7 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 522.1 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
Unchecked Potency 3548.1 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
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
Tyrosyl-DNA phosphodiesterase 1 Potency 16360.1 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 32642.7 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