Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000926 7
Target name Tax id
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
DNA polymerase beta
DNA polymerase iota
439.608
Chemical Representations
InChI InChI=1S/C24H37N7O/c32-24(25-11-8-14-29-12-4-2-5-13-29)19-9-7-15-30(17-19)22-21-23(27-18-26-22)31-16-6-1-3-10-20(31)28-21/h18-19H,1-17H2,(H,25,32)
InChI Key XNQCNWHHNTUFFF-UHFFFAOYSA-N
SMILES O=C(NCCCN1CCCCC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
Molecular Formula C24H37N7O
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Match
Calculated Properties
logP 2.761 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 6 Computed by RDKit
Topological Polar Surface Area 79.180 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked Potency = 29092.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 631.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
DNA polymerase iota Potency 79432.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
HepG2 Potency 25118.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] CHEMBL1201862
Plasmodium falciparum Potency 8275.3 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 35481.3 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