Detailed information for compound 1364155

Basic information

Technical information
  • TDR Targets ID: 1364155
  • Name: 2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo butan-2-yl]-4-methyl-[1]benzothiolo[3,2-d]pyr idazin-1-one
  • MW: 464.555 | Formula: C25H25FN4O2S
  • H donors: 0 H acceptors: 2 LogP: 4.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(n1nc(C)c2c(c1=O)c1ccccc1s2)C(=O)N1CCN(CC1)c1ccccc1F
  • InChi: 1S/C25H25FN4O2S/c1-3-19(24(31)29-14-12-28(13-15-29)20-10-6-5-9-18(20)26)30-25(32)22-17-8-4-7-11-21(17)33-23(22)16(2)27-30/h4-11,19H,3,12-15H2,1-2H3
  • InChiKey: ZWCSXTCGDGOAQD-UHFFFAOYSA-N  


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Synonyms

  • 2-[1-[4-(2-fluorophenyl)piperazine-1-carbonyl]propyl]-4-methyl-benzothiopheno[3,2-d]pyridazin-1-one
  • 2-[1-[[4-(2-fluorophenyl)-1-piperazinyl]-oxomethyl]propyl]-4-methyl-1-benzothiopheno[3,2-d]pyridazinone
  • 2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-butan-2-yl]-4-methyl-[1]benzothiolo[3,2-d]pyridazin-1-one
  • E019-0631
  • NCGC00120329-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references
Photinus pyralis Luciferin 4-monooxygenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0073 0.3031 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0073 0.3031 0.2839
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0029 0.0425 0.1404
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0139 0.6889 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0026 0.0268 0.1017
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0.0425 0.0569
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0029 0.0425 0.1404
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0425 0.0162
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0029 0.0425 0.1404
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0026 0.0268 0.0885
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0026 0.0268 0.0885
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0073 0.3031 0.2839
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0139 0.6889 1
Trypanosoma brucei unspecified product 0.0048 0.1562 0.1329
Trypanosoma cruzi acetyl-CoA carboxylase 0.0119 0.5712 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0425 0.1404
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0425 0.0162
Onchocerca volvulus 0.0029 0.0425 0.5
Chlamydia trachomatis biotin carboxylase 0.0066 0.2636 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0026 0.0268 0.0885
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0192 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0073 0.3031 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0425 0.1404
Brugia malayi Carboxyl transferase domain containing protein 0.0185 0.9606 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0192 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0192 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0073 0.3031 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0026 0.0268 0.0885
Trypanosoma brucei acetyl-CoA carboxylase 0.0192 1 1
Toxoplasma gondii pyruvate carboxylase 0.0073 0.3031 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0073 0.3031 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0073 0.3031 0.2839
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0073 0.3031 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0185 0.9606 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0026 0.0268 0.0885
Mycobacterium ulcerans hypothetical protein 0.0029 0.0425 0.1404
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0033 0.0662 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0073 0.3031 0.2839
Loa Loa (eye worm) hypothetical protein 0.0029 0.0425 0.0443
Loa Loa (eye worm) hypothetical protein 0.0029 0.0425 0.0443
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0073 0.3031 0.5074
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0073 0.3031 0.2839
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0026 0.0268 0.0885
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0192 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0073 0.3031 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0425 0.1404
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0029 0.0425 0.1404
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0073 0.3031 0.2839
Mycobacterium ulcerans pyruvate carboxylase 0.0073 0.3031 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0033 0.0662 0.5
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0026 0.0268 0.0885
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0073 0.3031 0.2839
Loa Loa (eye worm) hypothetical protein 0.0029 0.0425 0.0443
Leishmania major carboxylase, putative 0.0073 0.3031 0.2839
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0029 0.0425 0.1404
Schistosoma mansoni pyruvate carboxylase 0.0073 0.3031 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0073 0.3031 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0425 0.0162
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0.0425 0.0569
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0026 0.0268 0.0885
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0073 0.3031 0.5074
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0425 0.1404
Leishmania major acetyl-CoA carboxylase, putative 0.0192 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.1014 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) 32.6427 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) = 79.4328 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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