Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000080 7
Target name Tax id
Adenosine A2a receptor 9606.0
Glycoprotein hormones alpha chain 9606.0
Adenosine A2b receptor 9606.0
ATPase family AAA domain-containing protein 5 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
DNA polymerase iota 9606.0
Adenosine A1 receptor 9606.0
Adenosine A3 receptor 9606.0
Nuclear factor erythroid 2-related factor 2 9606.0
Glucagon-like peptide 1 receptor 9606.0
239.282
Chemical Representations
InChI InChI=1S/C13H13N5/c14-12-11-13(16-8-15-12)18(9-17-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,14,15,16)
InChI Key MALQBKDZBRRFOM-UHFFFAOYSA-N
SMILES Nc1ncnc2c1ncn2CCc1ccccc1
Molecular Formula C13H13N5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP 1.651 Computed by RDKit
Heavy Atom Count 18 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 5 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 69.620 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki > 100000.0 nM Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells CHEMBL1153377
Adenosine A2a receptor Ki = 9600.0 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells CHEMBL1153377
Adenosine A2b receptor Ki > 30000.0 nM Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity CHEMBL1153377
Adenosine A3 receptor Ki > 100000.0 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells CHEMBL1153377
Unchecked Ki = 49100.0 nM Displacement of [3H]adenine from adenine 1 receptor in rat brain cortical membrane by liquid scintillation counting CHEMBL1156038
Unchecked Ki = 100000.0 nM Displacement of [3H]adenine from adenine 1 receptor in HEK293 cells by liquid scintillation counting CHEMBL1156038
Unchecked Ratio Ki = 2.0 Selectivity ratio of Ki for adenine 1 receptor in HEK293 cells to Ki for adenine 1 receptor in rat brain cortical membrane CHEMBL1156038
Unchecked Inhibition = 57.0 % Inhibition of [3H]adenine binding to adenine 1 receptor in HEK293 cells at 100 uM by liquid scintillation counting CHEMBL1156038
microRNA 21 Potency = 16481.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of miRNAs and/or Activators of miR-21. (Class of assay: confirmatory) CHEMBL1201862
microRNA 21 Potency = 16481.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of miRNAs and/or Inhibitors of miR-21. (Class of assay: confirmatory) CHEMBL1201862
Nuclear factor erythroid 2-related factor 2 Potency 14581.0 nM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] CHEMBL1201862
Unchecked Potency 15848.9 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 2908.1 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 928.5 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
Unchecked Potency 6309.6 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
Glucagon-like peptide 1 receptor Potency 7079.5 nM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) CHEMBL1201862
Glycoprotein hormones alpha chain Potency 3162.3 nM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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