Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003189 7
Target name Tax id
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
Nonstructural protein 1 9606.0
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 9606.0
DNA polymerase beta 9606.0
Glucagon-like peptide 1 receptor 9606.0
376.320
Chemical Representations
InChI InChI=1S/C12H11F3N6O3S/c1-4-18-19-9(25-4)17-11(12(13,14)15)5-6(16-8(11)23)20(2)10(24)21(3)7(5)22/h1-3H3,(H,16,23)(H,17,19)
InChI Key ISDGFKAAPMVOCT-UHFFFAOYSA-N
SMILES Cc1nnc(NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)s1
Molecular Formula C12H11F3N6O3S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 0.066 Computed by RDKit
Heavy Atom Count 25 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 110.910 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked Potency = 8199.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) CHEMBL1201862
Nonstructural protein 1 Potency = 398.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 651.3 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
Plasmodium falciparum Potency 18526.0 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
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 651.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 11220.2 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Glucagon-like peptide 1 receptor Potency 1122.0 nM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) CHEMBL1201862