Detailed information for compound 1269471

Basic information

Technical information
  • TDR Targets ID: 1269471
  • Name: 3-(4-chlorophenyl)-N-[(2-pyridin-3-ylpiperidi n-1-yl)carbamothioyl]prop-2-enamide
  • MW: 400.925 | Formula: C20H21ClN4OS
  • H donors: 2 H acceptors: 2 LogP: 4.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NN1CCCCC1c1cccnc1)NC(=O)/C=C/c1ccc(cc1)Cl
  • InChi: 1S/C20H21ClN4OS/c21-17-9-6-15(7-10-17)8-11-19(26)23-20(27)24-25-13-2-1-5-18(25)16-4-3-12-22-14-16/h3-4,6-12,14,18H,1-2,5,13H2,(H2,23,24,26,27)/b11-8+
  • InChiKey: ACLMVKSGNIJDKR-DHZHZOJOSA-N  


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Synonyms

  • (E)-3-(4-chlorophenyl)-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]prop-2-enamide
  • (E)-3-(4-chlorophenyl)-N-[[2-(3-pyridyl)-1-piperidyl]carbamothioyl]prop-2-enamide
  • 3-(4-chlorophenyl)-N-[[2-(3-pyridyl)-1-piperidyl]carbamothioyl]prop-2-enamide
  • (E)-3-(4-chlorophenyl)-N-[[[2-(3-pyridyl)-1-piperidinyl]amino]-thioxomethyl]prop-2-enamide
  • 3-(4-chlorophenyl)-N-[[[2-(3-pyridyl)-1-piperidinyl]amino]-thioxomethyl]prop-2-enamide
  • 3-(4-chlorophenyl)-N-[[2-(3-pyridyl)-1-piperidyl]thiocarbamoyl]acrylamide
  • (E)-3-(4-chlorophenyl)-N-[[2-(3-pyridyl)-1-piperidyl]thiocarbamoyl]acrylamide
  • 1-[(E)-3-(4-Chloro-phenyl)-acryloyl]-3-(3,4,5,6-tetrahydro-2H-[2,3']bipyridinyl-1-yl)-thiourea
  • MLS000591271
  • SMR000218914
  • STOCK3S-66412

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Photinus pyralis Luciferin 4-monooxygenase Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Entamoeba histolytica acyl-coA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium berghei acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Brugia malayi AMP-binding enzyme family protein Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium vivax acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Leishmania infantum 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania infantum 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium yoelii peroxisomal-coenzyme a synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania infantum 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania donovani 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Onchocerca volvulus Get druggable targets OG5_126609 All targets in OG5_126609
Brugia malayi AMP-binding enzyme family protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Entamoeba histolytica acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania major 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium falciparum acyl-CoA synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Brugia malayi AMP-binding enzyme family protein Get druggable targets OG5_126609 All targets in OG5_126609
Entamoeba histolytica acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans acyl-CoA synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania braziliensis 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans fatty-acid-CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania mexicana 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans fatty-acid-CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania mexicana 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Plasmodium knowlesi acyl-CoA synthetase, putative Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania mexicana 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania major 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania donovani 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans acyl-CoA synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania major 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
Leishmania infantum 4-coumarate:coa ligase-like protein Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans acyl-CoA synthetase Get druggable targets OG5_126609 All targets in OG5_126609
Mycobacterium ulcerans long-chain fatty-acid CoA ligase Get druggable targets OG5_126609 All targets in OG5_126609
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126609 All targets in OG5_126609
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Matrilysin homolog Luciferin 4-monooxygenase   550 aa 466 aa 24.2 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 601 aa 22.5 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 554 aa 24.4 %
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE Luciferin 4-monooxygenase   550 aa 502 aa 22.5 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 543 aa 24.5 %
Echinococcus granulosus long chain fatty acid transport protein 4 Luciferin 4-monooxygenase   550 aa 476 aa 22.3 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 476 aa 23.5 %
Dictyostelium discoideum fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 462 aa 23.8 %
Leishmania major long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 482 aa 23.2 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 517 aa 24.8 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 539 aa 22.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 522 aa 19.9 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 543 aa 24.5 %
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase Luciferin 4-monooxygenase   550 aa 536 aa 24.4 %
Candida albicans similar to S. cerevisiae FAA4 (YMR246W) long-chain fatty acid--CoA synthetase Luciferin 4-monooxygenase   550 aa 478 aa 23.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.6 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 558 aa 20.4 %
Dictyostelium discoideum acetyl-CoA ligase Luciferin 4-monooxygenase   550 aa 549 aa 22.2 %
Theileria parva long-chain fatty acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 507 aa 23.5 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 582 aa 22.3 %
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) Luciferin 4-monooxygenase   550 aa 535 aa 23.2 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 499 aa 19.2 %
Mycobacterium tuberculosis Probable fatty-acid-AMP ligase FadD23 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 542 aa 23.8 %
Toxoplasma gondii propionate-CoA ligase Luciferin 4-monooxygenase   550 aa 550 aa 21.1 %
Trichomonas vaginalis long-chain-fatty-acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 490 aa 23.3 %
Mycobacterium leprae FATTY-ACID-CoA LIGASE FADD26 (FATTY-ACID-COA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Luciferin 4-monooxygenase   550 aa 533 aa 22.7 %
Mycobacterium tuberculosis Probable fatty-acid-AMP ligase FadD24 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 526 aa 21.9 %
Leishmania braziliensis acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 603 aa 22.6 %
Candida albicans similar to S. cerevisiae ACS2 (YLR153C) acetyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 539 aa 22.1 %
Cryptosporidium hominis acetyl-CoenzymeA synthetase (acetate--coa ligase) (acyl-activating enzyme) Luciferin 4-monooxygenase   550 aa 549 aa 22.6 %
Schistosoma japonicum ko:K01897 long-chain fatty-acid-CoA ligase [EC6.2.1.3], putative Luciferin 4-monooxygenase   550 aa 466 aa 27.3 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 22.1 %
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase Luciferin 4-monooxygenase   550 aa 509 aa 21.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 522 aa 19.9 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD28 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 504 aa 22.6 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 554 aa 22.9 %
Schistosoma japonicum ko:K01897 long-chain fatty-acid-CoA ligase [EC6.2.1.3], putative Luciferin 4-monooxygenase   550 aa 541 aa 22.4 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD32 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase). Also shown to have acyl-ACP ligase activity. Luciferin 4-monooxygenase   550 aa 487 aa 22.4 %
Trypanosoma brucei gambiense fatty acyl CoA synthetase 3 Luciferin 4-monooxygenase   550 aa 491 aa 23.6 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 524 aa 24.0 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 492 aa 23.6 %
Schistosoma mansoni FAA1 Long-chain-fatty-acid--CoA ligase 1 Luciferin 4-monooxygenase   550 aa 494 aa 26.3 %
Candida albicans similar to S. cerevisiae FAT1 (YBR041W) fatty acid transporter and very long-chain fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 496 aa 24.2 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 526 aa 22.4 %
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD28 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 484 aa 20.5 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 550 aa 20.9 %
Dictyostelium discoideum fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 501 aa 24.4 %
Brugia malayi AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 497 aa 24.7 %
Trypanosoma cruzi fatty acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 480 aa 25.2 %
Leishmania braziliensis acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 596 aa 21.1 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 530 aa 23.8 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD29 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 617 aa 22.2 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 545 aa 24.9 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.6 %
Cryptosporidium parvum acetyl-coenzyme A synthetase Luciferin 4-monooxygenase   550 aa 545 aa 22.8 %
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD29 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 529 aa 22.3 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase FadD15 Luciferin 4-monooxygenase   550 aa 482 aa 24.3 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 538 aa 21.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 478 aa 21.1 %
Cryptosporidium parvum acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 460 aa 25.7 %
Mycobacterium tuberculosis Probable fatty-acid-AMP ligase FadD21 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 586 aa 24.4 %
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein Luciferin 4-monooxygenase   550 aa 476 aa 22.5 %
Onchocerca volvulus Lysine-specific histone demethylase 1A homolog Luciferin 4-monooxygenase   550 aa 550 aa 22.5 %
Leishmania braziliensis long-chain-fatty-acid-CoA ligase, putative Luciferin 4-monooxygenase   550 aa 504 aa 25.6 %
Babesia bovis long-chain acyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 445 aa 21.8 %
Schistosoma japonicum ko:K08745 solute carrier family 27 (fatty acid transporter), member 1, putative Luciferin 4-monooxygenase   550 aa 501 aa 24.6 %
Neospora caninum acetyl-coenzyme a synthetase, putative Luciferin 4-monooxygenase   550 aa 549 aa 20.9 %
Mycobacterium tuberculosis Probable fatty-acid-AMP ligase FadD25 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 475 aa 21.1 %
Mycobacterium tuberculosis Probable acyl-CoA ligase FadD31 (acyl-CoA synthetase) (acyl-CoA synthase) Luciferin 4-monooxygenase   550 aa 592 aa 20.4 %
Leishmania mexicana acetyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 559 aa 20.6 %
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD34 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 537 aa 20.9 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 476 aa 20.8 %
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 480 aa 22.5 %
Onchocerca volvulus Luciferin 4-monooxygenase   550 aa 502 aa 24.9 %
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 Luciferin 4-monooxygenase   550 aa 493 aa 22.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 18.3 %
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 493 aa 20.7 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 480 aa 21.5 %
Trichomonas vaginalis AMP dependent ligase, putative Luciferin 4-monooxygenase   550 aa 445 aa 26.1 %
Brugia malayi AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 544 aa 21.5 %
Trypanosoma brucei fatty acyl CoA synthetase 3 Luciferin 4-monooxygenase   550 aa 491 aa 23.6 %
Trypanosoma cruzi fatty acyl CoA synthetase 2, putative Luciferin 4-monooxygenase   550 aa 495 aa 22.6 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase, FadD11 Luciferin 4-monooxygenase   550 aa 492 aa 24.6 %
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase FadD15 Luciferin 4-monooxygenase   550 aa 484 aa 26.0 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.4 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 507 aa 20.9 %
Trichomonas vaginalis long-chain-fatty-acid CoA ligase, putative Luciferin 4-monooxygenase   550 aa 466 aa 21.7 %
Leishmania braziliensis long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 496 aa 22.8 %
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD26 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) Luciferin 4-monooxygenase   550 aa 560 aa 21.4 %
Mycobacterium leprae Probable long-chain-fatty-acid-CoA ligase FadD15 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Luciferin 4-monooxygenase   550 aa 484 aa 23.3 %
Echinococcus multilocularis long chain fatty acid transport protein 4 Luciferin 4-monooxygenase   550 aa 476 aa 22.3 %
Mycobacterium ulcerans fatty-acid-CoA ligase FadD11 Luciferin 4-monooxygenase   550 aa 498 aa 23.5 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 5 Luciferin 4-monooxygenase   550 aa 458 aa 25.5 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 538 aa 21.8 %
Cryptosporidium hominis acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 460 aa 26.1 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 463 aa 23.5 %
Loa Loa (eye worm) AMP-binding enzyme family protein Luciferin 4-monooxygenase   550 aa 489 aa 23.3 %
Leishmania infantum long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 500 aa 23.4 %
Trichomonas vaginalis AMP dependent CoA ligase, putative Luciferin 4-monooxygenase   550 aa 527 aa 25.0 %
Entamoeba histolytica acyl-CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 446 aa 22.0 %
Mycobacterium leprae PROBABLE FATTY-ACID--CoA LIGASE FADD21 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) Luciferin 4-monooxygenase   550 aa 565 aa 22.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 18.3 %
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD32 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 442 aa 23.5 %
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative Luciferin 4-monooxygenase   550 aa 494 aa 23.9 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 539 aa 19.1 %
Echinococcus granulosus long chain fatty acid coenzyme A ligase 5 Luciferin 4-monooxygenase   550 aa 458 aa 25.8 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 459 aa 27.0 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 539 aa 19.1 %
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 505 aa 28.1 %
Trichomonas vaginalis antibiotic synthetase, putative Luciferin 4-monooxygenase   550 aa 577 aa 22.2 %
Babesia bovis fatty acyl-CoA synthetase family protein Luciferin 4-monooxygenase   550 aa 461 aa 23.4 %
Onchocerca volvulus Luciferin 4-monooxygenase   550 aa 487 aa 23.8 %
Echinococcus multilocularis long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 443 aa 26.4 %
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) Luciferin 4-monooxygenase   550 aa 509 aa 22.6 %
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Luciferin 4-monooxygenase   550 aa 518 aa 19.1 %
Trichomonas vaginalis AMP dependent ligase/synthetase, putative Luciferin 4-monooxygenase   550 aa 494 aa 24.3 %
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 Luciferin 4-monooxygenase   550 aa 463 aa 21.8 %
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF Luciferin 4-monooxygenase   550 aa 558 aa 20.1 %
Candida albicans similar to S. cerevisiae FAT1 (YBR041W) fatty acid transporter and very long-chain fatty acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 496 aa 24.2 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 497 aa 19.3 %
Trichomonas vaginalis antibiotic synthetase, putative Luciferin 4-monooxygenase   550 aa 581 aa 21.2 %
Toxoplasma gondii type I fatty acid synthase, putative Luciferin 4-monooxygenase   550 aa 514 aa 19.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 542 aa 22.1 %
Trypanosoma brucei gambiense fatty acyl CoA synthetase 4, putative Luciferin 4-monooxygenase   550 aa 497 aa 23.7 %
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Luciferin 4-monooxygenase   550 aa 461 aa 22.3 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 535 aa 22.6 %
Mycobacterium ulcerans acyl-CoA synthetase Luciferin 4-monooxygenase   550 aa 593 aa 22.1 %
Dictyostelium discoideum AMP-dependent synthetase and ligase domain-containing protein Luciferin 4-monooxygenase   550 aa 531 aa 19.0 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 541 aa 21.4 %
Trypanosoma cruzi fatty acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 482 aa 24.7 %
Mycobacterium ulcerans putative fatty-acid--CoA ligase Luciferin 4-monooxygenase   550 aa 576 aa 20.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 576 aa 19.8 %
Leishmania donovani long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 500 aa 23.4 %
Leishmania mexicana long chain fatty Acyl CoA synthetase, putative Luciferin 4-monooxygenase   550 aa 483 aa 23.8 %
Dictyostelium discoideum hypothetical protein Luciferin 4-monooxygenase   550 aa 535 aa 21.7 %
Mycobacterium ulcerans non-ribosomal peptide synthetase Luciferin 4-monooxygenase   550 aa 541 aa 22.4 %
Echinococcus granulosus long chain fatty acid coenzyme A ligase 1 Luciferin 4-monooxygenase   550 aa 452 aa 26.1 %
Cryptosporidium parvum putative long chain fatty acyl CoA synthetase having a signal peptide Luciferin 4-monooxygenase   550 aa 472 aa 24.8 %
Trypanosoma congolense fatty acyl CoA synthetase 2, putative Luciferin 4-monooxygenase   550 aa 500 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus protein quaking 0.0027 0.0225 0.0324
Brugia malayi serine/threonine-protein kinase plk-2 0.0094 0.2458 0.2408
Brugia malayi Temporarily assigned gene name protein 44 0.0027 0.0225 0.016
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.078 0.0903
Loa Loa (eye worm) hypothetical protein 0.0043 0.078 0.0744
Echinococcus granulosus muscleblind protein 0.0148 0.4282 0.8635
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0039 0.0045
Onchocerca volvulus 0.0043 0.078 0.167
Onchocerca volvulus 0.0029 0.0282 0.0504
Loa Loa (eye worm) hypothetical protein 0.0022 0.0067 0.0028
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0159 0.1612
Schistosoma mansoni hypothetical protein 0.0027 0.0225 0.0324
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0282 0.0217
Loa Loa (eye worm) hypothetical protein 0.0022 0.0067 0.0028
Schistosoma mansoni hypothetical protein 0.0036 0.0516 0.0921
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.078 0.1461
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0029 0.0282 0.3277
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0067 0.0028
Loa Loa (eye worm) hypothetical protein 0.0043 0.078 0.0744
Brugia malayi Muscleblind-like protein 0.0148 0.4282 0.4243
Schistosoma mansoni kinase 0.0048 0.0916 0.1739
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.078 0.1461
Mycobacterium leprae Probable lipase LipE 0.0043 0.078 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.078 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.078 0.2702
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0029 0.0282 0.3277
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.078 0.0718
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0874 0.0562
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0159 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.078 0.0744
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.2458 0.4899
Loa Loa (eye worm) hypothetical protein 0.0022 0.0067 0.0028
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8639 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0516 0.0921
Onchocerca volvulus 0.0043 0.078 0.167
Entamoeba histolytica hypothetical protein 0.0036 0.0516 0.1077
Entamoeba histolytica hypothetical protein 0.0036 0.0516 0.1077
Loa Loa (eye worm) hypothetical protein 0.015 0.4339 0.4317
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0029 0.0282 0.3277
Loa Loa (eye worm) hypothetical protein 0.0025 0.0159 0.012
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0159 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.078 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0516 0.0921
Echinococcus multilocularis muscleblind protein 1 0.0148 0.4282 0.8635
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0282 0.3277
Echinococcus multilocularis protein quaking 0.0027 0.0225 0.0324
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0282 0.3277
Loa Loa (eye worm) hypothetical protein 0.0022 0.0067 0.0028
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.078 0.0903
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0282 0.0536
Leishmania major hypothetical protein, conserved 0.0043 0.078 0.2702
Loa Loa (eye worm) hypothetical protein 0.0148 0.4282 0.4259
Onchocerca volvulus Serine\/threonine kinase homolog 0.0094 0.2458 0.5598
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.078 1
Onchocerca volvulus 0.0043 0.078 0.167
Loa Loa (eye worm) hypothetical protein 0.0022 0.0067 0.0028
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0282 0.0536
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0282 0.3277
Trypanosoma brucei polo-like protein kinase 0.0094 0.2458 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.078 0.1461
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0282 0.0536
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.2458 1
Schistosoma mansoni hypothetical protein 0.0168 0.4948 1
Brugia malayi hypothetical protein 0.0036 0.0516 0.0453
Brugia malayi hypothetical protein 0.0025 0.0159 0.0093
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0029 0.0282 0.3277
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0874 0.0562
Brugia malayi beta-lactamase family protein 0.0043 0.078 0.0718
Echinococcus multilocularis geminin 0.0168 0.4948 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.2458 1
Brugia malayi beta-lactamase family protein 0.0043 0.078 0.0718
Echinococcus multilocularis muscleblind protein 0.0148 0.4282 0.8635
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0282 0.0326
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.2458 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0067 0.0028
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.078 0.0744
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.2458 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0282 0.0244
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.078 0.0903
Loa Loa (eye worm) hypothetical protein 0.0027 0.0225 0.0187
Loa Loa (eye worm) hypothetical protein 0.0029 0.0282 0.0244
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.2458 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.078 0.0903
Brugia malayi hypothetical protein 0.015 0.4339 0.4301
Entamoeba histolytica hypothetical protein 0.0036 0.0516 0.1077
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0067 0.0028
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0094 0.2458 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.078 0.0903
Mycobacterium tuberculosis Conserved protein 0.0043 0.078 0.0903
Loa Loa (eye worm) hypothetical protein 0.0022 0.0067 0.0028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0067 0.0028
Loa Loa (eye worm) hypothetical protein 0.0022 0.0067 0.0028
Loa Loa (eye worm) hypothetical protein 0.0022 0.0067 0.0028
Loa Loa (eye worm) hypothetical protein 0.0148 0.4282 0.4259
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.078 0.1461
Loa Loa (eye worm) tumor suppressor 0.0318 1 1
Echinococcus granulosus geminin 0.0168 0.4948 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.078 1
Schistosoma mansoni hypothetical protein 0.0168 0.4948 1
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0282 0.0217
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0067 0.0028
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.2458 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.2458 1
Schistosoma mansoni hypothetical protein 0.0027 0.0225 0.0324
Loa Loa (eye worm) hypothetical protein 0.0043 0.078 0.0744
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0067 0.0028
Echinococcus granulosus hypothetical protein 0.0027 0.0225 0.0324
Mycobacterium ulcerans beta-lactamase 0.0043 0.078 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0282 0.0244
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0516 0.0921
Loa Loa (eye worm) hypothetical protein 0.0043 0.078 0.0744
Onchocerca volvulus 0.015 0.4339 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0094 0.2458 0.2428
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0029 0.0282 0.0326
Mycobacterium ulcerans lipase LipD 0.0043 0.078 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0094 0.2458 0.4899
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.078 0.2702
Loa Loa (eye worm) hypothetical protein 0.0043 0.078 0.0744
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0067 0.0028
Toxoplasma gondii ABC1 family protein 0.0043 0.078 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.078 0.0744
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0094 0.2458 0.4899
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0282 0.0217
Entamoeba histolytica hypothetical protein 0.0036 0.0516 0.1077
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0067 0.0028
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.078 0.2702
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.2458 1
Brugia malayi hypothetical protein 0.0027 0.0225 0.016
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.2458 1
Brugia malayi beta-lactamase 0.0043 0.078 0.0718
Mycobacterium leprae conserved hypothetical protein 0.0043 0.078 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.078 0.0903
Mycobacterium tuberculosis Conserved protein 0.0043 0.078 0.0903
Entamoeba histolytica serine/threonine protein kinase, putative 0.0094 0.2458 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0039 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.078 0.0903
Giardia lamblia Kinase, PLK 0.0094 0.2458 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.078 0.0903
Mycobacterium ulcerans hypothetical protein 0.0029 0.0282 0.3277

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um 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))] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 14.7157 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) 19.0115 uM 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] ChEMBL. No reference
Potency (functional) 22.3872 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) = 35.4813 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 (binding) = 39.8107 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) = 50.1187 um 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 ] ChEMBL. No reference
Potency (functional) = 50.1187 um 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 ] ChEMBL. No reference
Potency (functional) 79.4328 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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