Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001024 7
Target name Tax id
Chromobox protein homolog 1 9606.0
DNA-(apurinic or apyrimidinic site) lyase 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Thyroid hormone receptor beta-1 9606.0
DNA polymerase iota 9606.0
Mothers against decapentaplegic homolog 3 9606.0
DNA polymerase beta 9606.0
434.544
Chemical Representations
InChI InChI=1S/C24H30N6O2/c1-32-19-7-5-6-17(14-19)15-25-24(31)18-9-12-29(13-10-18)22-21-23(27-16-26-22)30-11-4-2-3-8-20(30)28-21/h5-7,14,16,18H,2-4,8-13,15H2,1H3,(H,25,31)
InChI Key HLHLUTRUEDIUQY-UHFFFAOYSA-N
SMILES COc1cccc(CNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1
Molecular Formula C24H30N6O2
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 3.094 Computed by RDKit
Heavy Atom Count 32 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 85.170 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Tyrosyl-DNA phosphodiesterase 1 Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) CHEMBL1201862
Thyroid hormone receptor beta-1 Potency = 19952.6 nM PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 100000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Chromobox protein homolog 1 Potency 100000.0 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 1651.1 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 56234.1 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
Mothers against decapentaplegic homolog 3 Potency 251.2 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
HEK293 Potency 6309.6 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
Tyrosyl-DNA phosphodiesterase 1 Potency 25929.0 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
DNA-(apurinic or apyrimidinic site) lyase Potency 21192.3 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862