Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003852 7
Target name Tax id
Lethal(3)malignant brain tumor-like protein 1 9606.0
Prelamin-A/C 9606.0
Geminin 9606.0
Cytochrome P450 3A4 9606.0
Aldehyde dehydrogenase 1A1 9606.0
Microtubule-associated protein tau 9606.0
Muscleblind-like protein 1 9606.0
4'-phosphopantetheinyl transferase ffp 9606.0
ATP-dependent DNA helicase Q1 9606.0
Nonstructural protein 1 9606.0
Pyruvate kinase isozymes M1/M2 9606.0
Induced myeloid leukemia cell differentiation protein Mcl-1 9606.0
Nuclear receptor ROR-gamma 9606.0
DNA-(apurinic or apyrimidinic site) lyase 9606.0
Beta-lactamase AmpC 9606.0
Tyrosyl-DNA phosphodiesterase 1 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
Bloom syndrome protein 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
Arachidonate 15-lipoxygenase 9606.0
type II 9606.0
ATPase family AAA domain-containing protein 5 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
474.473
Chemical Representations
InChI InChI=1S/C25H22N4O6/c1-28-23(31)21(22(26)29(25(28)33)12-14-8-9-14)19(30)13-35-24(32)16-11-18(20-7-4-10-34-20)27-17-6-3-2-5-15(16)17/h2-7,10-11,14H,8-9,12-13,26H2,1H3
InChI Key DELRBGXJVDQGGP-UHFFFAOYSA-N
SMILES Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(CC2CC2)c1=O
Molecular Formula C25H22N4O6
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Unmatch
Calculated Properties
logP 2.387 Computed by RDKit
Heavy Atom Count 35 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 = 39810.7 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
Prelamin-A/C Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) CHEMBL1201862
ATP-dependent DNA helicase Q1 Potency = 22387.2 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
ATP-dependent DNA helicase Q1 Potency = 31622.8 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 = 28183.8 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 = 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) CHEMBL1201862
Microtubule-associated protein tau Potency = 5011.9 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 = 10000.0 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 = 12589.3 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 = 14125.4 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 = 17782.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Pyruvate kinase isozymes M1/M2 Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) CHEMBL1201862
Aldehyde dehydrogenase 1A1 Potency = 17782.8 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 = 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
Thioredoxin glutathione reductase Potency = 3548.1 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 = 11220.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
4'-phosphopantetheinyl transferase ffp Potency = 22387.2 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) CHEMBL1201862
Nonstructural protein 1 Potency = 5011.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) CHEMBL1201862
Cruzipain Potency = 31622.8 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 = 8912.5 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 = 5623.4 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
Beta-lactamase AmpC Potency = 631.0 nM PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] CHEMBL1201862
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1987.54 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 = 12589.3 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
Pyruvate kinase isozymes M1/M2 Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] CHEMBL1201862
15-hydroxyprostaglandin dehydrogenase [NAD+] Potency = 28183.8 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
Nuclear receptor ROR-gamma Potency = 794.3 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 10000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Bloom syndrome protein Potency = 14125.4 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] CHEMBL1201862
Cytochrome P450 3A4 Potency = 7943.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] CHEMBL1201862
Cytochrome P450 3A4 Potency = 7943.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 6309.6 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
Arachidonate 15-lipoxygenase, type II Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] CHEMBL1201862
ATPase family AAA domain-containing protein 5 Potency 6513.1 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
Runt-related transcription factor 1/Core-binding factor subunit beta Potency 28183.8 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 8275.3 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
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
Luciferin 4-monooxygenase Potency 21331.3 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
Geminin Potency 16360.1 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (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
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
DNA-(apurinic or apyrimidinic site) lyase Potency 19952.6 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862