Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004983 7
Target name Tax id
AMP-activated protein kinase
AMPK
Histidine--tRNA ligase
Lysine--tRNA ligase
Coenzyme A biosynthesis bifunctional protein CoaBC
Polyketide synthase Pks13
Tryptophan--tRNA ligase
ClpP1P2
358.398
Chemical Representations
InChI InChI=1S/C18H22N4O4/c1-12-3-4-14(19-9-12)18(26)5-7-21(8-6-18)15(23)11-22-10-13(2)16(24)20-17(22)25/h3-4,9-10,26H,5-8,11H2,1-2H3,(H,20,24,25)
InChI Key ZATVHPZPMKXNNQ-UHFFFAOYSA-N
SMILES Cc1ccc(C2(O)CCN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC2)nc1
Molecular Formula C18H22N4O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP 0.059 Computed by RDKit
Heavy Atom Count 26 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 108.290 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Unchecked Inhibition = -7.285 % Human HepG2 cell viability assay in 384 well format CHEMBL3507680
Schistosoma mansoni Inhibition = 18.41 % In vitro activity on S. mansoni schistosomula at 50 uM CHEMBL3988442
Plasmodium berghei INHIBITION = 10.78 % Screen against P. berghei liver stage (PbLuc), transformed with Luciferase, at 2uM CHEMBL4513216
Plasmodium berghei INHIBITION = 30.9 % Screen against P. berghei liver stage (PbLuc), transformed with Luciferase, at 10uM CHEMBL4513216
HepG2 INHIBITION = -7.22 % Toxicity liver stage against HepG2, at 10uM CHEMBL4513216
Plasmodium falciparum INHIBITION = -12.7 % Screen against P. falciparum Asexual Blood Stage (ABS), at 5uM CHEMBL4513216
Plasmodium falciparum INHIBITION = 1.42 % Screen against P. falciparum Stg V gametocytes, at 2uM CHEMBL4513216
Coenzyme A biosynthesis bifunctional protein CoaBC Percent Effect = 7.443 % Biomol Green assay for MtCoaBC inhibitor, OD650 read CHEMBL3988442
Unchecked Percent Effect = 14.61 % Phenotypic growth assay for Mycobacterium tuberculosis grown for 4 days on DPPC, cholesterol, tyloxapol based media CHEMBL3988442
Histidine--tRNA ligase Percent Effect = 9.045 % Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS) CHEMBL3988442
Polyketide synthase Pks13 Percent Effect = -9.191 % Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13) CHEMBL3988442
Tryptophan--tRNA ligase Percent Effect = 9.69 % Biochemical assay for Mt-TrpRS CHEMBL3988442
Mycobacterium tuberculosis Percent Effect = 8.266 % Cornell - Phenotypic assay to identify agents that inhibit growth of Mycobacterium tuberculosis CHEMBL3988442
Wolbachia pipientis Percent Effect = 116.31 % Anti-Wolbachia Cell-Based Screen CHEMBL3988442
Leishmania donovani Percent Effect = 35.45 % Leishmania intramacrophage assay CHEMBL3988442
Lysine--tRNA ligase Percent Effect = 2.352 % Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum. Inhibitor assay, 384 well plate, luminescence read. CHEMBL3988442
Unchecked Percent Effect = 2.037 % In vitro enzyme assay to detect hydrolysis of chlorophenol red-beta-D-galactopyranosidase directly proportional to the number of Toxoplasma stably expressing beta-galactosidase CHEMBL3988442
AMP-activated protein kinase, AMPK Percent Effect = 7.314 % AMP-dependent Kinase enzyme assay. An in vitro enzyme assay that detects ADP turnover that is directly proportional to AMPK activity. This uses naive AMPK that is activated during the assay with MK-8722 CHEMBL3988442
Mycobacterium tuberculosis Percent Effect = 8.753 % Cornell M. t heat shock assay CHEMBL3988442
Histidine--tRNA ligase Percent Effect = 22.35 % Leishmania infantum Histidine tRNA synthetase (LdHisRS) CHEMBL3988442
ClpP1P2 Percent Effect = 6.641 % in vitro assay to detect presence of AMC directly proportional to the activity of ClpP1P2. GHDDI collaboration. CHEMBL3988442
Trypanosoma cruzi Percent Effect = -190.67 % T. cruzi routine single point assay with increased parasite load to give indication of cidality of compounds (rank compounds by MAX Percent Inhibition) CHEMBL3988442
Trypanosoma brucei Percent Effect = -5.395 % Trypanosoma brucei 72 hour study CHEMBL3988442
Unchecked Percent Effect = 11.27 % Phenotypic growth assay for Mycobacterium tuberculosis grown for 3 days on 7H9, glucose tyloxapol based media CHEMBL3988442