Detailed information for compound 1450579

Basic information

Technical information
  • TDR Targets ID: 1450579
  • Name: 3-(1,3-dioxoisoindol-2-yl)-N-[4-(1,3-thiazol- 2-ylsulfamoyl)phenyl]benzamide
  • MW: 504.538 | Formula: C24H16N4O5S2
  • H donors: 2 H acceptors: 6 LogP: 3.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cccc(c1)N1C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
  • InChi: 1S/C24H16N4O5S2/c29-21(26-16-8-10-18(11-9-16)35(32,33)27-24-25-12-13-34-24)15-4-3-5-17(14-15)28-22(30)19-6-1-2-7-20(19)23(28)31/h1-14H,(H,25,27)(H,26,29)
  • InChiKey: MEHYZQWCSUTBEK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1,3-dioxoisoindolin-2-yl)-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzamide
  • 3-(1,3-dioxo-2-isoindolinyl)-N-[4-(2-thiazolylsulfamoyl)phenyl]benzamide
  • 3-(1,3-diketoisoindolin-2-yl)-N-[4-(thiazol-2-ylsulfamoyl)phenyl]benzamide
  • ZINC03401137
  • MLS000409321
  • SMR000247575
  • T5292709

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 210 aa 23.8 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 0.6951 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 0.6951 1
Trypanosoma cruzi ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative 0.0004 0 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1418 0.1418
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1413 0.2033
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1413 0.1413
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0136 0.0135
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 0.6951 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0077 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0092 0.0092
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0092 0.0092
Trypanosoma cruzi cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Trypanosoma cruzi cytidylyltransferase, putative 0.0004 0 0.5
Entamoeba histolytica cytidylyltransferase, putative 0.0004 0 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0136 0.2166
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0345 0.6951 1
Schistosoma mansoni cpg binding protein 0.0037 0.0665 0.0665
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0092 0.0092
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase 0.0004 0 0.5
Trichomonas vaginalis hypothetical protein 0.0004 0.0003 0.0285
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1258 0.8899
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0004 0.0003 0.0285
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0077 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0624 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1413 0.1413
Entamoeba histolytica phospholipid cytidylyltransferase, putative 0.0004 0 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1413 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0077 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1413 0.2033
Schistosoma mansoni cpg binding protein 0.0035 0.0624 0.0624
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 0.6951 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0077 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0092 0.0092
Entamoeba histolytica phospholipid cytidylyltransferase, putative 0.0004 0 1
Plasmodium falciparum choline-phosphate cytidylyltransferase 0.0004 0 0.0001
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0077 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0077 1
Entamoeba histolytica hypothetical protein, conserved 0.0004 0 1
Treponema pallidum hypothetical protein 0.0345 0.6951 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1413 0.2033
Trypanosoma brucei nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0004 0 0.5
Trypanosoma cruzi cytidylyltransferase, putative 0.0004 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0004 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0004 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0077 1
Trypanosoma cruzi cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1413 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Echinococcus granulosus cpg binding protein 0.0037 0.0665 0.0664
Trypanosoma brucei phosphopantetheine adenylyltransferase, putative 0.0004 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1413 0.1413
Trypanosoma cruzi hypothetical protein, conserved 0.0004 0 0.5
Schistosoma mansoni hypothetical protein 0.0494 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0077 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Trypanosoma brucei ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0077 1
Plasmodium falciparum ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.0001
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Schistosoma mansoni cpg binding protein 0.0037 0.0665 0.0665
Entamoeba histolytica phosphopantetheine adenylyltransferase, putative 0.0004 0 1
Onchocerca volvulus 0.0035 0.0624 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0665 0.0664
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0133 0.2121
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0003 0.0285
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0077 1
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase 0.0004 0 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0018 0.0018
Giardia lamblia Hypothetical protein 0.0004 0 0.5
Entamoeba histolytica NMN adenylyltransferase, putative 0.0004 0 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0136 0.0135
Trypanosoma brucei cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1413 0.2033
Brugia malayi CXXC zinc finger family protein 0.0035 0.0624 1
Entamoeba histolytica hypothetical protein, conserved 0.0004 0 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1413 0.1413
Wolbachia endosymbiont of Brugia malayi phosphopantetheine adenylyltransferase 0.0004 0 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0092 0.0092

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 9.8 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 38.2 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um 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) ChEMBL. No reference
Potency (functional) = 7.0795 um 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))] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um 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) ChEMBL. No reference
Potency (functional) = 39.8107 um 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))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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