Detailed information for compound 333458

Basic information

Technical information
  • TDR Targets ID: 333458
  • Name: ethyl N-[N-[7-[(N-ethoxycarbonyl-N'-propan-2- ylcarbamimidoyl)amino]-9H-fluoren-2-yl]-N'-pr opan-2-ylcarbamimidoyl]carbamate
  • MW: 508.613 | Formula: C27H36N6O4
  • H donors: 4 H acceptors: 2 LogP: 5.53 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N/C(=N/C(C)C)/Nc1ccc2c(c1)Cc1c2ccc(c1)N/C(=N\C(C)C)/NC(=O)OCC
  • InChi: 1S/C27H36N6O4/c1-7-36-26(34)32-24(28-16(3)4)30-20-9-11-22-18(14-20)13-19-15-21(10-12-23(19)22)31-25(29-17(5)6)33-27(35)37-8-2/h9-12,14-17H,7-8,13H2,1-6H3,(H2,28,30,32,34)(H2,29,31,33,35)
  • InChiKey: DMJRUKNJOGYCQU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl N-[N-[7-[(N-ethoxycarbonyl-N'-isopropyl-carbamimidoyl)amino]-9H-fluoren-2-yl]-N'-isopropyl-carbamimidoyl]carbamate
  • N-[[[7-[[(ethoxycarbonylamino)-isopropyliminomethyl]amino]-9H-fluoren-2-yl]amino]-isopropyliminomethyl]carbamic acid ethyl ester
  • ethyl N-[N-[7-[(N-ethoxycarbonyl-N'-propan-2-yl-carbamimidoyl)amino]-9H-fluoren-2-yl]-N'-propan-2-yl-carbamimidoyl]carbamate
  • N-[N-[7-[(N-carbethoxy-N'-isopropyl-amidino)amino]-9H-fluoren-2-yl]-N'-isopropyl-amidino]carbamic acid ethyl ester
  • N-[N-[7-[(N-carbethoxy-N'-isopropyl-carbamimidoyl)amino]-9H-fluoren-2-yl]-N'-isopropyl-carbamimidoyl]carbamic acid ethyl ester

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
Entamoeba histolytica Ran family GTPase 0.0025 0.0521 0.5166
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1915 0.1915
Echinococcus multilocularis geminin 0.0202 0.5424 0.5424
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0773 0.5947
Loa Loa (eye worm) hypothetical protein 0.0034 0.0773 0.0773
Trichomonas vaginalis DNA helicase recq, putative 0.0029 0.0614 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0458 0.3521
Brugia malayi Importin beta-1 subunit 0.0034 0.0773 0.3055
Echinococcus multilocularis bloom syndrome protein 0.0029 0.0614 0.0614
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0458 0.5
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0521 0.0521
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0025 0.0521 1
Schistosoma mansoni hypothetical protein 0.0013 0.0194 0.0194
Echinococcus granulosus importin subunit beta 1 0.0034 0.0773 0.0773
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0458 0.1809
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0147 0.0582
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0012 0.0147 0.0147
Loa Loa (eye worm) hypothetical protein 0.0053 0.13 0.13
Echinococcus granulosus dna polymerase kappa 0.0023 0.0458 0.0458
Loa Loa (eye worm) hypothetical protein 0.0144 0.3816 0.3816
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0521 0.0521
Leishmania major DNA polymerase kappa, putative 0.0007 0.0018 0.0136
Brugia malayi Bloom's syndrome protein homolog 0.0029 0.0614 0.2424
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0458 0.4536
Trypanosoma brucei DNA polymerase kappa, putative 0.0007 0.0018 0.0136
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0517 0.6688
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0458 1
Trichomonas vaginalis DNA helicase recq, putative 0.0015 0.0244 0.3973
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0194 0.0194
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0458 0.3432
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0653 0.8448
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0.0018 0.0229
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0653 0.7594
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0521 0.3928
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0458 0.0458
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0012 0.0147 0.0147
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1009 0.1009
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Leishmania major GTP-binding protein, putative 0.0025 0.0521 0.401
Entamoeba histolytica recQ family helicase, putative 0.0015 0.0244 0.2415
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.086 0.6568
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0007 0.0018 0.0206
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0773 0.8989
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0521 0.3928
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0147 0.1713
Schistosoma mansoni hypothetical protein 0.0367 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0653 0.5024
Brugia malayi RNA binding protein 0.0076 0.1915 0.7563
Schistosoma mansoni hypothetical protein 0.0202 0.5424 0.5424
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0653 0.4955
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0025 0.0521 0.401
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0521 0.0521
Leishmania major DNA damage repair protein, putative 0.0007 0.0018 0.0136
Brugia malayi TAR-binding protein 0.0076 0.1915 0.7563
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0244 0.1875
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1915 0.1915
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0458 0.7463
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0194 0.0194
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0773 0.0773
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0147 0.1713
Loa Loa (eye worm) RecQ helicase 0.0029 0.0614 0.0614
Plasmodium falciparum importin beta, putative 0.0034 0.0773 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0458 0.0458
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0147 0.0582
Schistosoma mansoni importin beta-1 0.0034 0.0773 0.0773
Echinococcus granulosus dna polymerase eta 0.0053 0.13 0.13
Echinococcus multilocularis dna polymerase eta 0.0053 0.13 0.13
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0.0018 0.0229
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0593 0.4484
Brugia malayi RNA, U transporter 1 0.0098 0.2531 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0593 0.9663
Entamoeba histolytica hypothetical protein 0.0043 0.1009 1
Leishmania major hypothetical protein, conserved 0.003 0.0653 0.5024
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0012 0.0147 0.1906
Echinococcus granulosus tar DNA binding protein 0.0076 0.1915 0.1915
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.026 0.1998
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0458 0.3521
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1915 0.1915
Trichomonas vaginalis ran, putative 0.0025 0.0521 0.8499
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0458 0.3432
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1009 0.1009
Trypanosoma brucei DNA damage repair protein, putative 0.0007 0.0018 0.0136
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0458 0.0458
Trypanosoma cruzi DNA polymerase eta, putative 0.0053 0.13 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0458 0.3521
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0593 0.9663
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0025 0.0521 0.6744
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0653 0.8448
Entamoeba histolytica hypothetical protein 0.0028 0.0593 0.5873
Trichomonas vaginalis DNA helicase recq1, putative 0.0029 0.0614 1
Trypanosoma brucei unspecified product 0.0016 0.026 0.1998
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.026 0.1998
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.026 0.1998
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Trypanosoma brucei hypothetical protein, conserved 0.0007 0.0018 0.0136
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0012 0.0147 0.0147
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0458 0.0458
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1915 0.7563
Schistosoma mansoni hypothetical protein 0.0043 0.1009 0.1009
Schistosoma mansoni DNA helicase recq5 0.0012 0.0147 0.0147
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0019 0.0356 0.461
Entamoeba histolytica hypothetical protein 0.0043 0.1009 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0023 0.0447 0.0447
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0458 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1009 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1915 0.1915
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0367 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0458 0.3432
Leishmania major DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0244 0.1875
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0458 0.0458
Trypanosoma brucei unspecified product 0.0016 0.026 0.1998
Plasmodium vivax importin-beta 2, putative 0.0034 0.0773 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0773 0.5947
Loa Loa (eye worm) hypothetical protein 0.003 0.0653 0.0653
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0025 0.0521 0.6744
Leishmania major importin beta-1 subunit, putative 0.0028 0.0593 0.456
Echinococcus granulosus geminin 0.0202 0.5424 0.5424
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0244 0.1762
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0012 0.0147 0.0147
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1915 0.1915
Schistosoma mansoni DNA polymerase eta 0.0053 0.13 0.13
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1915 0.1915
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0458 0.0458
Brugia malayi polk-prov protein 0.0007 0.0018 0.007
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0521 0.206
Brugia malayi ImpB/MucB/SamB family protein 0.0053 0.13 0.5137
Loa Loa (eye worm) hypothetical protein 0.0012 0.0147 0.0147
Leishmania major DNA polymerase eta, putative 0.0053 0.13 1
Brugia malayi hypothetical protein 0.0043 0.1009 0.3988
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0018 0.0018
Giardia lamblia Sgs1 DNA helicase, putative 0.0012 0.0147 0.2573
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0.0018 0.0206
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0458 0.7463
Giardia lamblia DINP protein human, muc B family 0.0023 0.0458 0.8738
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.035 0.407
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0458 0.3521
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0012 0.0147 0.0147
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Trypanosoma brucei DNA polymerase eta, putative 0.0053 0.13 1
Schistosoma mansoni ran 0.0025 0.0521 0.0521
Brugia malayi hypothetical protein 0.003 0.0653 0.2581
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0025 0.0521 0.6062
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0458 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0653 0.4955
Schistosoma mansoni ran 0.0025 0.0521 0.0521
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Entamoeba histolytica hypothetical protein 0.0043 0.1009 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1915 0.1915
Schistosoma mansoni hypothetical protein 0.0202 0.5424 0.5424
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.086 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1009 0.1009
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1915 0.1915
Trypanosoma brucei DNA damage repair protein, putative 0.0007 0.0018 0.0136
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0458 0.3432
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0593 0.9663
Echinococcus multilocularis snurportin 1 0.0367 1 1
Brugia malayi hypothetical protein 0.0019 0.0358 0.1413
Loa Loa (eye worm) hypothetical protein 0.0007 0.0018 0.0018
Schistosoma mansoni DNA helicase recq1 0.0012 0.0147 0.0147
Echinococcus granulosus bloom syndrome protein 0.0029 0.0614 0.0614
Trypanosoma brucei chrX additional, unordered contigs 0.0007 0.0018 0.0136
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0458 0.3521
Trypanosoma brucei unspecified product 0.0023 0.0458 0.3521
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0653 0.8448
Loa Loa (eye worm) RNA binding protein 0.0076 0.1915 0.1915
Trypanosoma brucei hypothetical protein, conserved 0.0007 0.0018 0.0136
Trypanosoma brucei DNA polymerase kappa, putative 0.0007 0.0018 0.0136
Leishmania major DNA polymerase eta, putative 0.0038 0.086 0.6615

Activities

Activity type Activity value Assay description Source Reference
Cures (functional) = 0 In vivo antitrypanosomal activity of the compound (100 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) = 2500 nM In vitro antiprotozoal activity of the compound against Trypanosoma brucei rhodesiense strain STIB900 ChEMBL. 16107146
IC50 (functional) = 2500 nM In vitro antiprotozoal activity of the compound against Trypanosoma brucei rhodesiense strain STIB900 ChEMBL. 16107146
IC50 (functional) = 6300 nM In vitro antiprotozoal activity of the compound against Plasmodium falciparum strain K1 ChEMBL. 16107146
IC50 (functional) = 6300 nM In vitro antiprotozoal activity of the compound against Plasmodium falciparum strain K1 ChEMBL. 16107146
Survival (functional) > 27.75 day In vivo antitrypanosomal activity of the compound (100 mg/kg for 4 days, i.p.) measured as survival days of mice infected with Trypanosoma brucei rhodesiense strain STIB900 ChEMBL. 16107146
Survival (functional) > 27.75 day In vivo antitrypanosomal activity of the compound (100 mg/kg for 4 days, i.p.) measured as survival days of mice infected with Trypanosoma brucei rhodesiense strain STIB900 ChEMBL. 16107146
TD50 (functional) = 94.2 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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