Detailed information for compound 1237110

Basic information

Technical information
  • TDR Targets ID: 1237110
  • Name: N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1 ,3,4-thiadiazol-2-yl]-4-methylbenzamide
  • MW: 414.501 | Formula: C19H18N4O3S2
  • H donors: 1 H acceptors: 5 LogP: 3.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(=O)Nc1nnc(s1)S(=O)(=O)N1CCCc2c1cccc2
  • InChi: 1S/C19H18N4O3S2/c1-13-8-10-15(11-9-13)17(24)20-18-21-22-19(27-18)28(25,26)23-12-4-6-14-5-2-3-7-16(14)23/h2-3,5,7-11H,4,6,12H2,1H3,(H,20,21,24)
  • InChiKey: PTCPTMZHUKAACZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-methyl-benzamide
  • E157-2668
  • NCGC00120790-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis set domain proteins, putative 0.046 0.2658 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0058 0.0231 0.031
Brugia malayi Carboxylesterase family protein 0.0119 0.0602 0.1452
Loa Loa (eye worm) hypothetical protein 0.0049 0.0175 0.0268
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0131 0.0415
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0131 0.0415
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.1272 0.2342
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0231 0.031
Schistosoma mansoni Replicative DNA helicase 0.0377 0.2154 0.4292
Onchocerca volvulus 0.0119 0.0602 0.1754
Entamoeba histolytica hypothetical protein 0.007 0.0303 0.5
Schistosoma mansoni survival motor neuron protein 0.0047 0.0165 0.0172
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0058 0.0231 0.0151
Schistosoma mansoni hypothetical protein 0.0047 0.0165 0.0172
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0294 0.1657 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0065 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0119 0.0602 0.0932
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0175 0.0268
Echinococcus granulosus survival motor neuron protein 1 0.023 0.1272 0.2342
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.016 0.0161
Echinococcus multilocularis BC026374 protein (S09 family) 0.0119 0.0602 0.0932
Onchocerca volvulus 0.046 0.2658 1
Echinococcus multilocularis neuroligin 0.0119 0.0602 0.0932
Brugia malayi MH2 domain containing protein 0.0237 0.131 0.3158
Loa Loa (eye worm) hypothetical protein 0.0119 0.0602 0.1316
Loa Loa (eye worm) hypothetical protein 0.0033 0.0082 0.0041
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.016 0.0232
Mycobacterium tuberculosis RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)]. 0.1301 0.7728 0.7582
Brugia malayi hypothetical protein 0.007 0.0303 0.0731
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0231 0.031
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0058 0.0231 0.0151
Loa Loa (eye worm) hypothetical protein 0.0058 0.0231 0.0407
Chlamydia trachomatis replicative DNA helicase 0.0377 0.2154 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.0602 0.1316
Mycobacterium ulcerans hypothetical protein 0.0155 0.0817 0.1383
Schistosoma mansoni transcription factor LCR-F1 0.007 0.0303 0.0458
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0119 0.0602 0.1078
Onchocerca volvulus 0.0058 0.0231 0.0266
Entamoeba histolytica hypothetical protein 0.007 0.0303 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0119 0.0602 0.1078
Echinococcus granulosus neuroligin 0.0119 0.0602 0.0932
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.0817 0.0228
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4909 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.0722 0.4125
Loa Loa (eye worm) acetylcholinesterase 1 0.0707 0.4147 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.0303 0.0302
Leishmania major mitochondrial DNA polymerase beta 0.0294 0.1657 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.016 0.0161
Onchocerca volvulus 0.0119 0.0602 0.1754
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.016 0.0161
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0165 0.0398
Brugia malayi Carboxylesterase family protein 0.0707 0.4147 1
Brugia malayi Pre-SET motif family protein 0.0058 0.0231 0.0558
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0377 0.2154 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0082 0.0197
Loa Loa (eye worm) hypothetical protein 0.0119 0.0602 0.1316
Schistosoma mansoni neuroligin 3 (S09 family) 0.0119 0.0602 0.1078
Loa Loa (eye worm) hypothetical protein 0.0119 0.0602 0.1316
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0119 0.0602 0.0932
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0404 0.2321 0.5526
Echinococcus granulosus neuropeptide s receptor 0.0448 0.2583 0.5102
Brugia malayi hypothetical protein 0.003 0.0065 0.0157
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.1657 1
Brugia malayi hypothetical protein 0.023 0.1272 0.3067
Echinococcus granulosus acetylcholinesterase 0.0707 0.4147 0.8395
Loa Loa (eye worm) hypothetical protein 0.0707 0.4147 1
Mycobacterium leprae Conserved hypothetical protein 0.0494 0.2859 1
Loa Loa (eye worm) transcription factor SMAD2 0.0237 0.131 0.3049
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0175 0.0421
Treponema pallidum replicative DNA helicase (dnaB) 0.0377 0.2154 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.0722 0.4125
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.016 0.0385
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0131 0.0415
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0065 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0119 0.0602 0.0932
Loa Loa (eye worm) carboxylesterase 0.0119 0.0602 0.1316
Loa Loa (eye worm) twinkle helicase 0.0108 0.0531 0.1141
Brugia malayi Carboxylesterase family protein 0.0119 0.0602 0.1452
Onchocerca volvulus 0.0119 0.0602 0.1754
Echinococcus granulosus acetylcholinesterase 0.0707 0.4147 0.8395
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0707 0.4147 0.8421
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.0303 0.0302
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0131 0.0415
Echinococcus multilocularis neuropeptide receptor A26 0.0448 0.2583 0.5102
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0175 0.0421
Loa Loa (eye worm) hypothetical protein 0.023 0.1272 0.2956
Schistosoma mansoni BC026374 protein (S09 family) 0.0119 0.0602 0.1078
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4909 1
Echinococcus multilocularis acetylcholinesterase 0.0707 0.4147 0.8395
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0119 0.0602 0.1078
Brugia malayi hypothetical protein 0.0119 0.0602 0.1452
Loa Loa (eye worm) hypothetical protein 0.0119 0.0602 0.1316
Loa Loa (eye worm) MH2 domain-containing protein 0.0237 0.131 0.3049
Loa Loa (eye worm) hypothetical protein 0.0119 0.0602 0.1316
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0056 0.0218 0.0124
Schistosoma mansoni gliotactin 0.0119 0.0602 0.1078
Echinococcus granulosus histone lysine methyltransferase setb 0.0058 0.0231 0.0151
Brugia malayi Carboxylesterase family protein 0.0119 0.0602 0.1452
Echinococcus multilocularis carboxylesterase 5A 0.0707 0.4147 0.8395
Echinococcus multilocularis neuropeptide s receptor 0.0448 0.2583 0.5102
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0186 0.0758
Loa Loa (eye worm) carboxylesterase 0.0707 0.4147 1
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0377 0.2154 1
Echinococcus granulosus neuropeptide receptor A26 0.0448 0.2583 0.5102
Loa Loa (eye worm) carboxylesterase 0.0119 0.0602 0.1316
Brugia malayi Pre-SET motif family protein 0.0404 0.2321 0.5597
Brugia malayi Carboxylesterase family protein 0.0119 0.0602 0.1452
Echinococcus multilocularis acetylcholinesterase 0.0707 0.4147 0.8395
Schistosoma mansoni hypothetical protein 0.007 0.0303 0.0458
Echinococcus granulosus para nitrobenzyl esterase 0.0119 0.0602 0.0932
Entamoeba histolytica hypothetical protein 0.007 0.0303 0.5
Onchocerca volvulus 0.0119 0.0602 0.1754
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0119 0.0602 0.0932
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4909 1
Onchocerca volvulus 0.0119 0.0602 0.1754
Loa Loa (eye worm) hypothetical protein 0.0707 0.4147 1
Echinococcus granulosus carboxylesterase 5A 0.0707 0.4147 0.8395
Plasmodium vivax SET domain protein, putative 0.0058 0.0231 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0231 0.031
Toxoplasma gondii hypothetical protein 0.0047 0.0168 0.6181
Loa Loa (eye worm) hypothetical protein 0.0119 0.0602 0.1316
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.0722 0.4125
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0058 0.0231 1
Entamoeba histolytica hypothetical protein 0.007 0.0303 0.5
Schistosoma mansoni acetylcholinesterase 0.0119 0.0602 0.1078
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.1657 1
Brugia malayi Carboxylesterase family protein 0.0707 0.4147 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 7.9433 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 14.1254 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. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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 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 of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.