Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003866 7
Target name Tax id
Nonstructural protein 1
Cruzipain
Ferritin light chain
Muscleblind-like protein 1
ATPase family AAA domain-containing protein 5
Tyrosyl-DNA phosphodiesterase 1
Ubiquitin carboxyl-terminal hydrolase 2
DNA polymerase beta
Prelamin-A/C
410.430
Chemical Representations
InChI InChI=1S/C21H22N4O5/c1-12(2)10-25-18(22)17(19(27)24(3)21(25)29)16(26)11-30-20(28)15-9-8-13-6-4-5-7-14(13)23-15/h4-9,12H,10-11,22H2,1-3H3
InChI Key LQHXGILWPPGSJV-UHFFFAOYSA-N
SMILES CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3ccccc3n2)c(=O)n(C)c1=O
Molecular Formula C21H22N4O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Unmatch
Calculated Properties
logP 1.373 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 126.280 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Prelamin-A/C Potency = 22387.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) CHEMBL1201862
Cruzipain Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] CHEMBL1201862
Nonstructural protein 1 Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
Ferritin light chain Potency = 39810.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] CHEMBL1201862
Ubiquitin carboxyl-terminal hydrolase 2 Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 5623.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 20596.2 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 4147.5 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
Unchecked Potency 31622.8 nM PubChem BioAssay. qHTS Assay for Inhibitors of Hepatitis C Virus (HCV). (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
Tyrosyl-DNA phosphodiesterase 1 Potency 16360.1 nM PubChem BioAssay. qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in presence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Muscleblind-like protein 1 Potency 25118.9 nM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 39810.7 nM PubChem BioAssay. High Throughput Screening for Foot and Mouth Disease Virus Antivirals. (Class of assay: confirmatory) CHEMBL1201862