Detailed information for compound 1060558

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.525 | Formula: C23H25N3O8S
  • H donors: 1 H acceptors: 5 LogP: 1.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]1C[C@@H](O[C@@H]1COC(=O)C)n1cc(c(=O)[nH]c1=O)C1SCC(=O)N1c1ccc(cc1)C
  • InChi: 1S/C23H25N3O8S/c1-12-4-6-15(7-5-12)26-19(29)11-35-22(26)16-9-25(23(31)24-21(16)30)20-8-17(33-14(3)28)18(34-20)10-32-13(2)27/h4-7,9,17-18,20,22H,8,10-11H2,1-3H3,(H,24,30,31)/t17-,18+,20+,22?/m0/s1
  • InChiKey: RPMPKKQYKKKXSM-GFJTYIRWSA-N  

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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0917 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0917 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0917 0.8735
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0128 0.454 0.5776
Schistosoma mansoni hypothetical protein 0.0193 0.7189 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0997 1
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0997 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0917 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0997 0.0087
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1221 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1221 0.0483
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0997 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0997 0.7368
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0997 0.8166
Onchocerca volvulus 0.0041 0.0997 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0997 1
Brugia malayi beta-lactamase family protein 0.0041 0.0997 0.8166
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0997 1
Brugia malayi hypothetical protein 0.0026 0.037 0.3031
Loa Loa (eye worm) beta-lactamase 0.0041 0.0997 0.7368
Toxoplasma gondii exonuclease III APE 0.0039 0.0917 0.8735
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0997 1
Schistosoma mansoni thyroid hormone receptor 0.0138 0.4959 0.6444
Mycobacterium ulcerans hypothetical protein 0.0041 0.0997 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1221 0.0483
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1221 0.0483
Loa Loa (eye worm) hypothetical protein 0.0041 0.0997 0.7368
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0997 0.0087
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0917 0.8735
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0997 0.0087
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1221 0.0483
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1221 1
Brugia malayi beta-lactamase family protein 0.0041 0.0997 0.8166
Mycobacterium leprae Probable lipase LipE 0.0041 0.0997 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.4959 0.6444
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0997 1
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0917 0.7517
Leishmania major hypothetical protein, conserved 0.0041 0.0997 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0997 0.0087
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1221 0.0483
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0997 0.0087
Echinococcus multilocularis geminin 0.0193 0.7189 1
Trichomonas vaginalis esterase, putative 0.0041 0.0997 1
Schistosoma mansoni thyroid hormone receptor 0.0138 0.4959 0.6444
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0917 0.6437
Loa Loa (eye worm) hypothetical protein 0.0041 0.0997 0.7368
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1221 0.0483
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0997 1
Mycobacterium tuberculosis Conserved protein 0.0041 0.0997 0.0087
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0997 1
Mycobacterium tuberculosis Conserved protein 0.0041 0.0997 0.0087
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1221 0.0483
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0997 0.0087
Mycobacterium ulcerans beta-lactamase 0.0041 0.0997 1
Schistosoma mansoni hypothetical protein 0.0193 0.7189 1
Onchocerca volvulus 0.0041 0.0997 0.5
Brugia malayi beta-lactamase 0.0041 0.0997 0.8166
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0997 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0917 0.8735
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0997 0.0126
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0917 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0997 1
Mycobacterium tuberculosis Conserved protein 0.0041 0.0997 0.0087
Mycobacterium ulcerans lipase LipD 0.0041 0.0997 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0997 0.0126
Toxoplasma gondii ABC1 family protein 0.0041 0.0997 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0917 0.8735
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0997 1
Schistosoma mansoni hypothetical protein 0.0128 0.454 0.5776
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0997 0.0087
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0128 0.454 0.5776
Echinococcus granulosus geminin 0.0193 0.7189 1
Onchocerca volvulus 0.0041 0.0997 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0997 0.0126
Loa Loa (eye worm) hypothetical protein 0.0041 0.0997 0.7368
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0997 0.0126
Loa Loa (eye worm) hypothetical protein 0.0041 0.0997 0.7368
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0917 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0997 0.7368
Loa Loa (eye worm) hypothetical protein 0.0041 0.0997 0.7368
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0917 0.8735

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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