Detailed information for compound 1363703

Basic information

Technical information
  • TDR Targets ID: 1363703
  • Name: 4-[[2-[1-[(3-chloro-4-methylphenyl)amino]-1-o xobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrim idin-3-yl]methyl]benzoic acid
  • MW: 528.043 | Formula: C25H22ClN3O4S2
  • H donors: 2 H acceptors: 4 LogP: 5.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(C(=O)Nc1ccc(c(c1)Cl)C)Sc1nc2ccsc2c(=O)n1Cc1ccc(cc1)C(=O)O
  • InChi: 1S/C25H22ClN3O4S2/c1-3-20(22(30)27-17-9-4-14(2)18(26)12-17)35-25-28-19-10-11-34-21(19)23(31)29(25)13-15-5-7-16(8-6-15)24(32)33/h4-12,20H,3,13H2,1-2H3,(H,27,30)(H,32,33)
  • InChiKey: DWPKPKQLWJMISB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-[1-[(3-chloro-4-methyl-phenyl)carbamoyl]propylsulfanyl]-4-oxo-thieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
  • 4-[[2-[1-[[(3-chloro-4-methylphenyl)amino]-oxomethyl]propylthio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]methyl]benzoic acid
  • 4-[[2-[1-[(3-chloro-4-methyl-phenyl)carbamoyl]propylthio]-4-keto-thieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
  • 4-[[2-[1-[(3-chloro-4-methyl-phenyl)amino]-1-oxo-butan-2-yl]sulfanyl-4-oxo-thieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references
Homo sapiens G protein-coupled receptor 55 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Babesia bovis cytidylyltransferase family protein 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
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
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 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
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 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
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 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi glutathione reductase 0.0061 0.0445 0.3172
Schistosoma mansoni sodium-dependent amino acid transporter 0.0026 0.0074 0.0337
Trichomonas vaginalis glutathione reductase, putative 0.0021 0.0028 0.5
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0026 0.0074 0.0046
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0026 0.0074 0.0337
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0124 0.2303
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0026 0.0074 0.0337
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.0445 0.3089
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0.0028 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 0.1377 1
Trichomonas vaginalis mercuric reductase, putative 0.0021 0.0028 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.0445 0.1311
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0026 0.0074 0.0453
Schistosoma mansoni sodium/chloride dependent transporter 0.0026 0.0074 0.0337
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0026 0.0074 0.0337
Trypanosoma brucei trypanothione reductase 0.0061 0.0445 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0026 0.0074 0.0337
Echinococcus granulosus serotonin transporter 0.0151 0.1377 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0021 0.0028 0.0084
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0021 0.0028 0.0084
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 0.3394 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0026 0.0074 0.0337
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0026 0.0074 0.0337
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0026 0.0074 0.1092
Loa Loa (eye worm) hypothetical protein 0.003 0.0124 0.0387
Treponema pallidum NADH oxidase 0.0021 0.0028 0.0084
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0026 0.0074 0.0046
Toxoplasma gondii hypothetical protein 0.0026 0.0074 0.1092
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0151 0.1377 1
Loa Loa (eye worm) glutathione reductase 0.0061 0.0445 0.2848
Loa Loa (eye worm) serotonin transporter b 0.0151 0.1377 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0026 0.0074 0.0046
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0026 0.0074 0.0453
Onchocerca volvulus 0.0151 0.1377 1
Plasmodium vivax hypothetical protein, conserved 0.0026 0.0074 0.0135
Toxoplasma gondii hypothetical protein 0.0026 0.0074 0.1092
Plasmodium falciparum amino acid transporter, putative 0.0026 0.0074 0.0135
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0021 0.0028 0.0084
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0026 0.0074 0.1092
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0124 0.2303
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0026 0.0074 0.0337
Leishmania major trypanothione reductase 0.0061 0.0445 1
Brugia malayi hypothetical protein 0.003 0.0124 0.0823
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.0445 1
Toxoplasma gondii thioredoxin reductase 0.0061 0.0445 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0026 0.0074 0.0337
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 0.3394 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0124 0.0285
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0026 0.0074 0.0337
Echinococcus granulosus sodium and chloride dependent glycine 0.0026 0.0074 0.0337
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.0445 0.2848
Plasmodium falciparum transporter, putative 0.0026 0.0074 0.0135
Mycobacterium tuberculosis Probable oxidoreductase 0.0021 0.0028 0.0084
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0124 0.2303
Loa Loa (eye worm) hypothetical protein 0.0151 0.1377 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0026 0.0074 0.0337
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.0028 0.3845
Loa Loa (eye worm) solute carrier family 6 member 4 0.0151 0.1377 1
Brugia malayi Thioredoxin reductase 0.0061 0.0445 0.3172
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0021 0.0028 0.0084
Echinococcus multilocularis sodium and chloride dependent glycine 0.0026 0.0074 0.0046
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0021 0.0028 0.0084
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0075 0.0047
Loa Loa (eye worm) norepinephrine transporter 0.0151 0.1377 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0151 0.1377 0.4056
Plasmodium vivax glutathione reductase, putative 0.0061 0.0445 0.1237
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0026 0.0074 0.0337
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0026 0.0074 0.0453
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0075 0.0047
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0026 0.0074 0.0337
Plasmodium falciparum glutathione reductase 0.0061 0.0445 0.1237
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0026 0.0074 0.0453
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0345 0.3394 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0026 0.0074 0.0046
Echinococcus multilocularis serotonin transporter 0.0151 0.1377 0.1352
Plasmodium vivax amine transporter, putative 0.0026 0.0074 0.0135
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 0.3394 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0151 0.1377 1
Plasmodium falciparum thioredoxin reductase 0.0061 0.0445 0.1237
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0151 0.1377 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.1377 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0026 0.0074 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0124 0.0285
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0026 0.0074 0.1092
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0026 0.0074 0.0337
Treponema pallidum hypothetical protein 0.0345 0.3394 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.0028 0.012
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0124 0.2303
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0021 0.0028 0.0084
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.0445 0.1237
Leishmania major hypothetical protein, conserved 0.003 0.0124 0.2303
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0028 0.5
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 0.3394 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0026 0.0074 0.0337
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0124 0.0285
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0075 0.0346
Brugia malayi hypothetical protein 0.0026 0.0074 0.0453
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0028 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.0445 0.0418

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 6.61 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) = 14.9 uM PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079] ChEMBL. No reference
IC50 (binding) = 20 uM PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967] ChEMBL. No reference
IC50 (functional) 38.6 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) 0.1413 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.9285 uM 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] ChEMBL. No reference
Potency (functional) 8.1961 uM 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] ChEMBL. No reference
Potency (functional) 11.6891 uM 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] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 70.7946 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) 75.6863 uM PubChem BioAssay. qHTS Assay for the Inhibitors of FEN1: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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