Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002557 7
Target name Tax id
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Nonstructural protein 1
Ubiquitin carboxyl-terminal hydrolase 1
ATPase family AAA domain-containing protein 5
Tyrosyl-DNA phosphodiesterase 1
Rap guanine nucleotide exchange factor 4
Lysine-specific demethylase 4A
Ataxin-2
Bromodomain adjacent to zinc finger domain protein 2B
Mothers against decapentaplegic homolog 3
TAR DNA-binding protein 43
DNA polymerase beta
Nuclear factor erythroid 2-related factor 2
Guanine nucleotide-binding protein G(s)
subunit alpha
Geminin
487.652
Chemical Representations
InChI InChI=1S/C28H37N7O/c1-20-9-10-21(2)23(17-20)32-13-15-33(16-14-32)28(36)22-7-6-11-34(18-22)26-25-27(30-19-29-26)35-12-5-3-4-8-24(35)31-25/h9-10,17,19,22H,3-8,11-16,18H2,1-2H3
InChI Key YNWANGCBWPKHPC-UHFFFAOYSA-N
SMILES Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1
Molecular Formula C28H37N7O
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
No Image Available
Match
Calculated Properties
logP 3.735 Computed by RDKit
Heavy Atom Count 36 Computed by RDKit
Ring Count 6 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 0 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 70.390 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Saccharomyces cerevisiae Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) CHEMBL1201862
Nonstructural protein 1 Potency = 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
Unchecked CC50 = 20620.0 nM PUBCHEM_BIOASSAY: An HTS Cytotoxicity Screen to evaluate New Inhibitors of Respiratory Syncytial Virus (RSV). (Class of assay: confirmatory) [Related pubchem assays: 2391 ] CHEMBL1201862
DNA polymerase beta Potency = 158.5 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4A Potency 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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
Bromodomain adjacent to zinc finger domain protein 2B Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 12990.0 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 4653.5 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
HepG2 Potency 35481.3 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 9285.0 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
Mothers against decapentaplegic homolog 3 Potency 17782.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] CHEMBL1201862
Geminin Potency 20596.2 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) CHEMBL1201862
Ataxin-2 Potency 39810.7 nM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 1778.3 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 79432.8 nM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 23109.3 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
TAR DNA-binding protein 43 Potency 25118.9 nM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) CHEMBL1201862
Rap guanine nucleotide exchange factor 4 Potency 44668.4 nM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) CHEMBL1201862
Ubiquitin carboxyl-terminal hydrolase 1 Potency 44668.4 nM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 15848.9 nM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 28183.8 nM PubChem BioAssay. High Throughput Screening for Foot and Mouth Disease Virus Antivirals. (Class of assay: confirmatory) CHEMBL1201862