Detailed information for compound 1069808

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.486 | Formula: C21H22N4O8S
  • H donors: 1 H acceptors: 6 LogP: -0.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@H]1C[C@@H](O[C@@H]1COC(=O)C)n1cc(c(=O)[nH]c1=O)C1SCC(=O)N1c1ccccn1
  • InChi: 1S/C21H22N4O8S/c1-11(26)31-9-15-14(32-12(2)27)7-18(33-15)24-8-13(19(29)23-21(24)30)20-25(17(28)10-34-20)16-5-3-4-6-22-16/h3-6,8,14-15,18,20H,7,9-10H2,1-2H3,(H,23,29,30)/t14-,15+,18+,20?/m0/s1
  • InChiKey: DVBVKVRTKZPNPA-OPYKZDOLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0534 1
Trichomonas vaginalis DNA helicase recq, putative 0.0014 0.0257 0.3973
Schistosoma mansoni ran 0.0023 0.0534 0.0534
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0011 0.016 0.0147
Echinococcus granulosus importin subunit beta 1 0.0031 0.0786 0.0773
Entamoeba histolytica Ran family GTPase 0.0023 0.0534 0.8822
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0534 0.206
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0786 1
Brugia malayi RNA, U transporter 1 0.0088 0.2541 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.0534 0.6744
Schistosoma mansoni importin beta-1 0.0031 0.0786 0.0786
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0534 0.0521
Treponema pallidum ATP-dependent DNA helicase 0.0005 0.00000000013496 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.016 0.016
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0257 0.4241
Echinococcus granulosus bloom syndrome protein 0.0026 0.0626 0.0614
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0017 0.0369 0.461
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0534 0.8822
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0011 0.016 0.0582
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0786 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0026 0.0626 1
Trichomonas vaginalis ran, putative 0.0023 0.0534 0.8499
Schistosoma mansoni importin-beta 2 0.0006 0.0013 0.0013
Loa Loa (eye worm) kap beta 3 protein 0.0006 0.0013 0.0013
Leishmania major GTP-binding protein, putative 0.0023 0.0534 0.8795
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0786 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.016 0.2043
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0017 0.0363 0.462
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0257 0.3153
Trichomonas vaginalis DNA helicase recq, putative 0.0026 0.0626 1
Entamoeba histolytica recQ family helicase, putative 0.0014 0.0257 0.4241
Plasmodium falciparum importin beta, putative 0.0031 0.0786 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0534 0.0534
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0011 0.016 0.0147
Toxoplasma gondii HEAT repeat-containing protein 0.0006 0.0013 0.0169
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0257 0.4112
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.0534 0.6799
Leishmania major importin beta-1 subunit, putative 0.0025 0.0605 1
Plasmodium vivax importin-beta 2, putative 0.0031 0.0786 1
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0786 0.0773
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0605 0.9663
Schistosoma mansoni DNA helicase recq5 0.0011 0.016 0.016
Loa Loa (eye worm) RecQ helicase 0.0026 0.0626 0.0626
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.0534 0.6744
Loa Loa (eye worm) hypothetical protein 0.0031 0.0786 0.0786
Entamoeba histolytica HEAT repeat domain containing protein 0.0006 0.0013 0.022
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0605 0.9663
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.0534 0.6744
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0011 0.016 0.0147
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0605 1
Entamoeba histolytica hypothetical protein 0.0025 0.0605 1
Loa Loa (eye worm) importin-beta domain-containing protein 0.0006 0.0013 0.0013
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0011 0.016 0.0147
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.016 0.2043
Echinococcus multilocularis bloom syndrome protein 0.0026 0.0626 0.0614
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0023 0.053 0.6688
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0011 0.016 0.1906
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0605 0.9663
Loa Loa (eye worm) hypothetical protein 0.013 0.3824 0.3824
Schistosoma mansoni DNA helicase recq1 0.0011 0.016 0.016
Brugia malayi Importin beta-1 subunit 0.0031 0.0786 0.3055
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0011 0.016 0.016
Schistosoma mansoni ran 0.0023 0.0534 0.0534
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0534 0.0521
Toxoplasma gondii HEAT repeat-containing protein 0.0006 0.0013 0.0169
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0011 0.016 0.0582
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.0459 0.0459
Brugia malayi Bloom's syndrome protein homolog 0.0026 0.0626 0.2424
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0534 0.8822

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Antileishmanial activity against Leishmania donovani LV9 promastigotes after 72 hrs by MTT assay ChEMBL. 19819695
IC50 (functional) > 100 uM Antitrypanosomal activity against Trypanosoma brucei brucei GVR 35 trypomastigotes after 72 hrs by MTT assay ChEMBL. 19819695

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

No literature references available for this target.

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