Detailed information for compound 514477

Basic information

Technical information
  • TDR Targets ID: 514477
  • Name: 1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodiox in-7-ylcarbamothioyl)piperazin-1-yl]-6-fluoro -4-oxoquinoline-3-carboxylic acid
  • MW: 524.564 | Formula: C26H25FN4O5S
  • H donors: 2 H acceptors: 3 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: S=C(N1CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1)Nc1ccc2c(c1)OCCO2
  • InChi: 1S/C26H25FN4O5S/c27-19-12-17-20(31(16-2-3-16)14-18(24(17)32)25(33)34)13-21(19)29-5-7-30(8-6-29)26(37)28-15-1-4-22-23(11-15)36-10-9-35-22/h1,4,11-14,16H,2-3,5-10H2,(H,28,37)(H,33,34)
  • InChiKey: NWMNUCDRTKLFEQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxin-7-ylcarbamothioyl)piperazin-1-yl]-6-fluoro-4-oxo-quinoline-3-carboxylic acid
  • 1-cyclopropyl-7-[4-[(2,3-dihydro-1,4-benzodioxin-7-ylamino)-thioxomethyl]-1-piperazinyl]-6-fluoro-4-oxo-3-quinolinecarboxylic acid
  • 1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxin-7-ylthiocarbamoyl)piperazino]-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • 1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxin-7-ylthiocarbamoyl)piperazin-1-yl]-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • A3718/0157538

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0054 0.5522 0.739
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.007 0.7315 1
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.4794
Entamoeba histolytica protein kinase, putative 0.0054 0.5522 0.5291
Echinococcus multilocularis S adenosylmethionine synthase type 1 0.0035 0.3507 0.4457
Trypanosoma cruzi S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.178
Treponema pallidum thymidylate kinase (tmk) 0.007 0.7315 1
Echinococcus granulosus S adenosylmethionine synthase type 1 0.0035 0.3507 0.4457
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.4794
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0054 0.5522 0.739
Plasmodium vivax thymidylate kinase, putative 0.007 0.7315 0.5865
Giardia lamblia S-adenosylmethionine synthetase 0.0035 0.3507 0.4794
Brugia malayi S-adenosylmethionine synthetase 0.0035 0.3507 0.4457
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.4794
Leishmania major S-adenosylmethionine synthetase 0.0035 0.3507 0.1127
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.4794
Trypanosoma brucei thymidylate kinase, putative 0.007 0.7315 1
Plasmodium falciparum GTP:AMP phosphotransferase 0.0095 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.7315 1
Loa Loa (eye worm) IRE protein kinase 0.0054 0.5522 0.739
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0003 0.0038 0.0052
Loa Loa (eye worm) thymidylate kinase 0.007 0.7315 1
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.7315 1
Brugia malayi thymidylate kinase 0.007 0.7315 1
Trichomonas vaginalis thymidylate kinase, putative 0.007 0.7315 1
Toxoplasma gondii thymidylate kinase 0.007 0.7315 0.5865
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.4794
Schistosoma mansoni hypothetical protein 0.007 0.7315 1
Echinococcus multilocularis thymidylate kinase 0.007 0.7315 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.007 0.7315 1
Brugia malayi Ribonuclease 2-5A family protein 0.0054 0.5522 0.739
Echinococcus granulosus thymidylate kinase 0.007 0.7315 1
Entamoeba histolytica protein kinase, putative 0.0054 0.5522 0.5291
Schistosoma mansoni S-adenosylmethionine synthetase 0.0035 0.3507 0.4457
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.5486 0.75
Onchocerca volvulus Putative thymidylate kinase 0.007 0.7315 1
Schistosoma mansoni thymidylate kinase 0.007 0.7315 1
Plasmodium falciparum thymidylate kinase 0.007 0.7315 0.5865
Trichomonas vaginalis thymidylate kinase, putative 0.007 0.7315 1
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0053 0.5486 0.75
Leishmania major S-adenosylmethionine synthetase 0.0035 0.3507 0.1127
Plasmodium vivax adenylate kinase 1, putative 0.0095 1 1
Chlamydia trachomatis thymidylate kinase 0.007 0.7315 0.5
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.4794
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0003 0.0038 0.0052
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0003 0.0038 0.0052
Toxoplasma gondii adenylate kinase 0.0095 1 1
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.007 0.7315 1
Loa Loa (eye worm) methionine adenosyltransferase 0.0035 0.3507 0.4457
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.5522 0.739
Entamoeba histolytica Thymidylate kinase, putative 0.007 0.7315 1
Leishmania major thymidylate kinase-like protein 0.007 0.7315 0.6331
Schistosoma mansoni thymidylate kinase 0.007 0.7315 1
Trypanosoma cruzi S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.178
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0035 0.3507 0.4794
Mycobacterium ulcerans thymidylate kinase 0.007 0.7315 1
Trypanosoma brucei thymidylate kinase, putative 0.007 0.7315 1
Giardia lamblia CDC8 0.007 0.7315 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 91 % Inhibition of human autotaxin expressed in MDA-MB-435 cells assessed as fluorescent lysophosphatidyl choline analog hydrolysis at 10 uM ChEMBL. 18036821
Inhibition (binding) = 91 % Inhibition of human autotaxin expressed in MDA-MB-435 cells assessed as fluorescent lysophosphatidyl choline analog hydrolysis at 10 uM ChEMBL. 18036821

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

1 literature reference was collected for this gene.

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