Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003185 7
Target name Tax id
Lethal(3)malignant brain tumor-like protein 1 9606.0
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 9606.0
Cytochrome P450 3A4 9606.0
Aldehyde dehydrogenase 1A1 9606.0
Lysosomal alpha-glucosidase 9606.0
Microtubule-associated protein tau 9606.0
4'-phosphopantetheinyl transferase ffp 9606.0
ATP-dependent DNA helicase Q1 9606.0
Nonstructural protein 1 9606.0
Induced myeloid leukemia cell differentiation protein Mcl-1 9606.0
DNA-(apurinic or apyrimidinic site) lyase 9606.0
Histone-lysine N-methyltransferase 9606.0
H3 lysine-9 specific 3 9606.0
Bromodomain adjacent to zinc finger domain protein 2B 9606.0
DNA polymerase beta 9606.0
Cruzipain 9606.0
15-hydroxyprostaglandin dehydrogenase [NAD+] 9606.0
Runt-related transcription factor 1/Core-binding factor subunit beta 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
Luciferin 4-monooxygenase 9606.0
Thioredoxin glutathione reductase 9606.0
Lysine-specific demethylase 4D-like 9606.0
510.506
Chemical Representations
InChI InChI=1S/C28H22N4O6/c1-31-25(29)24(26(34)32(28(31)36)15-17-8-3-2-4-9-17)22(33)16-38-27(35)19-14-21(23-12-7-13-37-23)30-20-11-6-5-10-18(19)20/h2-14H,15-16,29H2,1H3
InChI Key RUVNRBPHLJGMGW-UHFFFAOYSA-N
SMILES Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
Molecular Formula C28H22N4O6
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Unmatch
Calculated Properties
logP 3.025 Computed by RDKit
Heavy Atom Count 38 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 7 Computed by RDKit
Topological Polar Surface Area 139.420 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Menin/Histone-lysine N-methyltransferase MLL Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) CHEMBL1201862
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) CHEMBL1201862
ATP-dependent DNA helicase Q1 Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] CHEMBL1201862
Lysine-specific demethylase 4D-like Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4D-like Potency = 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 7943.3 nM PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Microtubule-associated protein tau Potency = 7943.3 nM PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Cruzipain Potency = 39810.7 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
Microtubule-associated protein tau Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Microtubule-associated protein tau Potency = 6309.6 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] CHEMBL1201862
Thioredoxin glutathione reductase Potency = 8912.5 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Nonstructural protein 1 Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 28183.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Microtubule-associated protein tau Potency = 3162.3 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Cruzipain Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))] CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 3981.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) CHEMBL1201862
Lethal(3)malignant brain tumor-like protein 1 Potency = 31622.8 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] CHEMBL1201862
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2945.44 nM PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)] CHEMBL1201862
15-hydroxyprostaglandin dehydrogenase [NAD+] Potency = 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] CHEMBL1201862
15-hydroxyprostaglandin dehydrogenase [NAD+] Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] CHEMBL1201862
Lysosomal alpha-glucosidase Potency = 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] CHEMBL1201862
Cytochrome P450 3A4 Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] CHEMBL1201862
DNA polymerase beta Potency = 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Cytochrome P450 3A4 Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] CHEMBL1201862
Lysosomal alpha-glucosidase Potency = 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 7943.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
Bromodomain adjacent to zinc finger domain protein 2B Potency 44668.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] CHEMBL1201862
Runt-related transcription factor 1/Core-binding factor subunit beta Potency 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] CHEMBL1201862
Plasmodium falciparum Potency 9285.0 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
Lethal(3)malignant brain tumor-like protein 1 Potency 3768.6 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485292] CHEMBL1201862
Plasmodium falciparum Potency 13115.4 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
Luciferin 4-monooxygenase Potency 10691.0 nM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] CHEMBL1201862
DNA-(apurinic or apyrimidinic site) lyase Potency 35481.3 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862
DNA-(apurinic or apyrimidinic site) lyase Potency 31622.8 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862