Detailed information for compound 334110

Basic information

Technical information
  • TDR Targets ID: 334110
  • Name: ethyl (NE)-N-[amino-[[7-[[(E)-N'-ethoxycarbon ylcarbamimidoyl]amino]-9-oxofluoren-2-yl]amin o]methylidene]carbamate
  • MW: 438.437 | Formula: C21H22N6O5
  • H donors: 4 H acceptors: 3 LogP: 3.45 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)NC(=N)Nc1ccc2c(c1)C(=O)c1c2ccc(c1)NC(=N)NC(=O)OCC
  • InChi: 1S/C21H22N6O5/c1-3-31-20(29)26-18(22)24-11-5-7-13-14-8-6-12(10-16(14)17(28)15(13)9-11)25-19(23)27-21(30)32-4-2/h5-10H,3-4H2,1-2H3,(H3,22,24,26,29)(H3,23,25,27,30)
  • InChiKey: NFDHGQUZGQFCCB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl (NE)-N-[amino-[[7-[[(E)-N'-ethoxycarbonylcarbamimidoyl]amino]-9-oxo-fluoren-2-yl]amino]methylene]carbamate
  • (NE)-N-[amino-[[7-[[(E)-amino(ethoxycarbonylimino)methyl]amino]-9-oxo-2-fluorenyl]amino]methylene]carbamic acid ethyl ester
  • ethyl (NE)-N-[azanyl-[[7-[[(E)-N'-ethoxycarbonylcarbamimidoyl]amino]-9-oxo-fluoren-2-yl]amino]methylidene]carbamate
  • (NE)-N-[amino-[[7-[[(E)-N'-carbethoxyamidino]amino]-9-keto-fluoren-2-yl]amino]methylene]carbamic acid ethyl ester
  • ethyl (NE)-N-[amino-[[7-[[(Z)-N'-ethoxycarbonylcarbamimidoyl]amino]-9-oxofluoren-2-yl]amino]methylidene]carbamate
  • ethyl (NE)-N-[amino-[[7-[[(Z)-N'-ethoxycarbonylcarbamimidoyl]amino]-9-oxo-fluoren-2-yl]amino]methylene]carbamate
  • (NE)-N-[amino-[[7-[[(Z)-amino(ethoxycarbonylimino)methyl]amino]-9-oxo-2-fluorenyl]amino]methylene]carbamic acid ethyl ester
  • ethyl (NE)-N-[azanyl-[[7-[[(Z)-N'-ethoxycarbonylcarbamimidoyl]amino]-9-oxo-fluoren-2-yl]amino]methylidene]carbamate
  • (NE)-N-[amino-[[7-[[(Z)-N'-carbethoxyamidino]amino]-9-keto-fluoren-2-yl]amino]methylene]carbamic acid ethyl ester
  • ethyl (NE)-N-[amino-[[7-[(N'-ethoxycarbonylcarbamimidoyl)amino]-9-oxofluoren-2-yl]amino]methylidene]carbamate
  • ethyl (NE)-N-[amino-[[7-[(N'-ethoxycarbonylcarbamimidoyl)amino]-9-oxo-fluoren-2-yl]amino]methylene]carbamate
  • (NE)-N-[amino-[[7-[[(Z)-amino-ethoxycarbonyliminomethyl]amino]-9-oxo-2-fluorenyl]amino]methylene]carbamic acid ethyl ester
  • (NE)-N-[amino-[[7-[[(E)-amino-ethoxycarbonyliminomethyl]amino]-9-oxo-2-fluorenyl]amino]methylene]carbamic acid ethyl ester
  • (NE)-N-[amino-[[7-[(N'-carbethoxycarbamimidoyl)amino]-9-keto-fluoren-2-yl]amino]methylene]carbamic acid ethyl ester
  • ethyl (NE)-N-[amino-[[7-[(N'-ethoxycarbonylcarbamimidoyl)amino]-9-oxo-fluoren-2-yl]amino]methylidene]carbamate

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
Loa Loa (eye worm) hypothetical protein 0.0106651 0.149306 1
Schistosoma mansoni hypothetical protein 0.053571 0.797526 1
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB2, putative 0.00118048 0.00601205 0.00509351
Giardia lamblia DNA-directed RNA polymerase RPB2 0.00118048 0.00601205 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0106651 0.149306 0.181038
Entamoeba histolytica fatty acid elongase, putative 0.00869776 0.119583 1
Echinococcus multilocularis dnaJ subfamily B 0.053571 0.797526 1
Trichomonas vaginalis DNA-directed RNA polymerase I subunit, putative 0.00118048 0.00601205 0.5
Leishmania major DNA-directed RNA polymerase polypeptide, putative 0.00118048 0.00601205 1
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0261408 0.383112 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0106651 0.149306 0.181038
Echinococcus granulosus nervana 2 0.0106651 0.149306 0.181038
Entamoeba histolytica fatty acid elongase, putative 0.00869776 0.119583 1
Echinococcus granulosus nervana 2 0.00531819 0.0685244 0.0789782
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0106651 0.149306 0.181038
Onchocerca volvulus 0.0106651 0.149306 1
Echinococcus multilocularis nervana 2 0.0106651 0.149306 0.181038
Schistosoma mansoni transmemberane protein 0.0106651 0.149306 0.186269
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.00760968 0.103144 0.102316
Trypanosoma brucei DNA-directed RNA polymerase III, putative 0.00118048 0.00601205 1
Trichomonas vaginalis DNA-directed RNA polymerase I subunit, putative 0.00118048 0.00601205 0.5
Echinococcus granulosus nervana 2 0.00531819 0.0685244 0.0789782
Toxoplasma gondii DNA-directed RNA polymerase II RPB2 0.00118048 0.00601205 0.0726516
Trypanosoma cruzi DNA-directed RNA polymerase III, putative 0.00118048 0.00601205 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0669728 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0106651 0.149306 0.181038
Entamoeba histolytica fatty acid elongase, putative 0.00869776 0.119583 1
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.00118048 0.00601205 0.00638814
Toxoplasma gondii DNA-directed RNA polymerase III RPC2 0.00118048 0.00601205 0.0726516
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0669728 1 1
Echinococcus multilocularis nervana 2 0.00531819 0.0685244 0.0789782
Trypanosoma cruzi RNA polymerase I second largest subunit, putative 0.000843653 0.000923236 0.153564
Schistosoma mansoni sodium / potassium ATPase beta chain 0.00531819 0.0685244 0.0848618
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0106651 0.149306 0.186269
Echinococcus multilocularis nervana 2 0.0106651 0.149306 0.181038
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0669728 1 1
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC2, putative 0.00118048 0.00601205 0.00509351
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0669728 1 1
Plasmodium vivax DNA-directed RNA polymerase III subunit, putative 0.00118048 0.00601205 0.00509351
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0669728 1 1
Trichomonas vaginalis DNA-directed RNA polymerase III subunit, putative 0.00118048 0.00601205 0.5
Loa Loa (eye worm) hypothetical protein 0.00547988 0.0709672 0.465115
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.00531819 0.0685244 0.0848618
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0669728 1 1
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB2, putative 0.00118048 0.00601205 0.00509351
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.00118048 0.00601205 0.00638814
Toxoplasma gondii hypothetical protein 0.00547988 0.0709672 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0106651 0.149306 0.181038
Schistosoma mansoni DNA-directed rna polymerase II subunit 0.00118048 0.00601205 0.00638814
Loa Loa (eye worm) hypothetical protein 0.0106651 0.149306 1
Giardia lamblia DNA-directed RNA polymerase subunit B 0.00118048 0.00601205 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0669728 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0106651 0.149306 0.181038
Trypanosoma brucei DNA-directed RNA polymerase II subunit 2, putative 0.00118048 0.00601205 1
Entamoeba histolytica fatty acid elongase, putative 0.00869776 0.119583 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0669728 1 1
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0261408 0.383112 0.5
Entamoeba histolytica fatty acid elongase, putative 0.00869776 0.119583 1
Loa Loa (eye worm) RNA polymerase III 128kD subunit-PA 0.00118048 0.00601205 0.0216104
Echinococcus granulosus nervana 2 0.0106651 0.149306 0.181038
Echinococcus granulosus dnaJ subfamily B 0.053571 0.797526 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.00531819 0.0685244 0.0789782
Loa Loa (eye worm) DNA-directed RNA polymerase II second largest subunit 0.00118048 0.00601205 0.0216104
Echinococcus multilocularis nervana 2 0.00531819 0.0685244 0.0789782
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0106651 0.149306 0.186269
Brugia malayi NC domain containing protein 0.00547988 0.0709672 1
Onchocerca volvulus UPF0528 protein homolog 0.00547988 0.0709672 0.0302403
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.00531819 0.0685244 0.0789782

Activities

Activity type Activity value Assay description Source Reference
Cures (functional) = 0 In vivo antitrypanosomal activity of the compound (5 mg/kg for 4 days, i.p.) measured as cured mice infected with Trypanosoma brucei rhodesiense strain STIB900; 0 cured out of 4 ChEMBL. 16107146
IC50 (functional) = 3200 nM In vitro antiprotozoal activity of the compound against Plasmodium falciparum strain K1 ChEMBL. 16107146
IC50 (functional) = 3200 nM In vitro antiprotozoal activity of the compound against Plasmodium falciparum strain K1 ChEMBL. 16107146
IC50 (functional) = 12900 nM In vitro antiprotozoal activity of the compound against Trypanosoma brucei rhodesiense strain STIB900 ChEMBL. 16107146
IC50 (functional) = 12900 nM In vitro antiprotozoal activity of the compound against Trypanosoma brucei rhodesiense strain STIB900 ChEMBL. 16107146
Survival (functional) > 45 day In vivo antitrypanosomal activity of the compound (5 mg/kg for 4 days, i.p.) measured as survival days of mice infected with Trypanosoma brucei rhodesiense strain STIB900 ChEMBL. 16107146
Survival (functional) > 45 day In vivo antitrypanosomal activity of the compound (5 mg/kg for 4 days, i.p.) measured as survival days of mice infected with Trypanosoma brucei rhodesiense strain STIB900 ChEMBL. 16107146
TD50 (functional) > 199.5 uM In vitro cytotoxicity of the compound evaluated using cultured L6 rat myoblast cells ChEMBL. 16107146

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 16107146
Trypanosoma brucei gambiense 16107146

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.

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