Detailed information for compound 76341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.651 | Formula: C23H38N6O4S
  • H donors: 4 H acceptors: 4 LogP: 0.63 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(C(C1)C(=O)[O-])CC(NS(=O)(=O)c1cccc2c1NCC(C2)C)CCCNC(=[NH2+])N
  • InChi: 1S/C23H38N6O4S/c1-15-8-10-29(19(12-15)22(30)31)14-18(6-4-9-26-23(24)25)28-34(32,33)20-7-3-5-17-11-16(2)13-27-21(17)20/h3,5,7,15-16,18-19,27-28H,4,6,8-14H2,1-2H3,(H,30,31)(H4,24,25,26)
  • InChiKey: DLMRECVZSJTUHL-UHFFFAOYSA-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 Ser/Thr protein phosphatase PP1-alpha 2 catalytic subunit 0.0015 0.0105 0.0406
Entamoeba histolytica rodhanase-like domain containing protein 0.0172 1 1
Schistosoma mansoni protein phosphatase type 1 0.0015 0.0105 0.0105
Mycobacterium leprae PROBABLE MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN MOEB1 (MPT-SYNTHASE SULFURYLASE) (MOLYBDOPTERIN SYNTHASE SULPHURYLASE) 0.0013 0 0.5
Entamoeba histolytica serine/threonine protein phosphatase PP1-2, putative 0.0015 0.0105 0.0105
Echinococcus multilocularis protein phosphatase 1 catalytic subunit 0.0015 0.0105 0.0105
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0172 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Onchocerca volvulus 0.0172 1 1
Mycobacterium tuberculosis Probable thiosulfate sulfurtransferase SseB 0.0013 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.2586 0.2586
Mycobacterium ulcerans hypothetical protein 0.0013 0 0.5
Trypanosoma brucei Serine/threonine-protein phosphatase 2A, putative 0.0054 0.2586 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0139 0.7943 0.7943
Giardia lamblia Phosphatase 0.0015 0.0105 0.0406
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0172 1 1
Loa Loa (eye worm) serine/threonine-protein phosphatase PP1-beta 0.0015 0.0105 0.0105
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0139 0.7943 0.7943
Onchocerca volvulus 0.0172 1 1
Trichomonas vaginalis protein phosphatase, caeel, putative 0.0015 0.0105 0.0105
Schistosoma mansoni protein phosphatase-1 0.0015 0.0105 0.0105
Echinococcus granulosus serine:threonine protein phosphatase PP1 gamma 0.0015 0.0105 0.0105
Loa Loa (eye worm) serine/threonine protein phosphatase PP1-beta catalytic subunit 0.0015 0.0105 0.0105
Brugia malayi protein phosphatase 2A. 0.0054 0.2586 0.2586
Toxoplasma gondii serine/threonine-protein phosphatase PP2A catalytic subunit 0.0054 0.2586 1
Echinococcus multilocularis Serine threonine specific protein phosphatase bis(5 nucleosyl) tetraphosphatase 0.0015 0.0105 0.0105
Mycobacterium tuberculosis Probable thiosulfate sulfurtransferase CysA3 (rhodanese-like protein) (thiosulfate cyanide transsulfurase) (thiosulfate thiotran 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.9153 0.9153
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0172 1 1
Mycobacterium tuberculosis Probable molybdenum cofactor biosynthesis protein MoeB2 (MPT-synthase sulfurylase) (molybdopterin synthase sulphurylase) 0.0013 0 0.5
Entamoeba histolytica rodhanase-like domain containing protein 0.0172 1 1
Trypanosoma cruzi serine/threonine-protein phosphatase 0.0054 0.2586 1
Giardia lamblia Ser/Thr phosphatase PP2A-2 catalytic subunit 0.0054 0.2586 1
Mycobacterium leprae Probable thiosulfate sulfurtransferase SseA (RHODANESE) (THIOSULFATE CYANIDE TRANSSULFURASE) (THIOSULFATE THIOTRANSFERASE) 0.0013 0 0.5
Schistosoma mansoni protein phsophatase-2a 0.0054 0.2586 0.2586
Trichomonas vaginalis cdc25b, putative 0.0172 1 1
Trypanosoma cruzi serine/threonine protein phosphatase catalytic subunit, putative 0.0015 0.0105 0.0406
Echinococcus multilocularis serine:threonine protein phosphatase PP1 isozyme 0.0015 0.0105 0.0105
Trypanosoma cruzi serine/threonine-protein phosphatase 0.0054 0.2586 1
Trichomonas vaginalis bsu-protein phosphatase, putative 0.0015 0.0105 0.0105
Entamoeba histolytica rodhanase-like domain containing protein 0.0172 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0139 0.7943 0.7943
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0013 0 0.5
Echinococcus granulosus serine:threonine protein phosphatase 2A 0.0054 0.2586 0.2586
Onchocerca volvulus 0.0172 1 1
Onchocerca volvulus 0.0172 1 1
Trichomonas vaginalis bsu-protein phosphatase, putative 0.0015 0.0105 0.0105
Trichomonas vaginalis serine/threonine protein phosphatase, putative 0.0015 0.0105 0.0105
Loa Loa (eye worm) type 2A protein phosphatase catalytic subunit 0.0054 0.2586 0.2586
Mycobacterium tuberculosis Conserved hypothetical protein 0.0013 0 0.5
Trichomonas vaginalis protein phosphatase-1, putative 0.0054 0.2586 0.2586
Mycobacterium leprae PROBABLE THIOSULFATE SULFURTRANSFERASE CYSA2 (RHODANESE-LIKE PROTEIN) (THIOSULFATE CYANIDE TRANSSULFURASE) (THIOSULFATE THIOTRAN 0.0013 0 0.5
Schistosoma mansoni protein phosphatase type 1 0.0015 0.0105 0.0105
Toxoplasma gondii serine/threonine-protein phosphatase 2A catalytic subunit beta isoform, putative 0.0054 0.2586 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0139 0.7943 0.7943
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0139 0.7943 0.7943
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0172 1 1
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0172 1 1
Trichomonas vaginalis protein phosphatase 2A, caeel, putative 0.0015 0.0105 0.0105
Brugia malayi Serine/threonine protein phosphatase PP1-beta catalytic subunit 0.0015 0.0105 0.0105
Echinococcus granulosus protein phosphatase 1 catalytic subunit 0.0015 0.0105 0.0105
Plasmodium vivax protein phosphatase-beta, putative 0.0054 0.2586 1
Echinococcus multilocularis Serine threonine specific protein phosphatase bis(5 nucleosyl) tetraphosphatase 0.0015 0.0105 0.0105
Trichomonas vaginalis cdc25b, putative 0.0172 1 1
Mycobacterium tuberculosis Conserved protein 0.0013 0 0.5
Plasmodium vivax serine/threonine protein phosphatase PP1, putative 0.0015 0.0105 0.0406
Brugia malayi Serine/threonine protein phosphatase F56C9.1 in chromosomeIII 0.0015 0.0105 0.0105
Echinococcus multilocularis serine:threonine protein phosphatase PP1 gamma 0.0015 0.0105 0.0105
Mycobacterium tuberculosis Probable thiosulfate sulfurtransferase SseA (rhodanese) (thiosulfate cyanide transsulfurase) (thiosulfate thiotransferase) 0.0013 0 0.5
Echinococcus granulosus serine:threonine protein phosphatase PP1 gamma 0.0015 0.0105 0.0105
Echinococcus multilocularis protein phosphatase 1 catalytic subunit 0.0015 0.0105 0.0105
Leishmania major serine/threonine protein phosphatase, putative 0.0054 0.2586 1
Echinococcus granulosus protein phosphatase 1, catalytic subunit, beta isozyme 0.0015 0.0105 0.0105
Echinococcus multilocularis serine:threonine protein phosphatase 2A 0.0054 0.2586 0.2586
Plasmodium falciparum serine/threonine protein phosphatase PP1 0.0015 0.0105 0.0406
Entamoeba histolytica serine/threonine protein phosphatase PP1-2, putative 0.0015 0.0105 0.0105
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0139 0.7943 0.7943
Loa Loa (eye worm) LEThal family member 0.0054 0.2586 0.2586
Chlamydia trachomatis hypothetical protein 0.0013 0 0.5
Mycobacterium ulcerans molybdopterin biosynthesis-like protein MoeZ 0.0013 0 0.5
Trypanosoma brucei protein phosphatase 1, putative 0.0015 0.0105 0.0406
Echinococcus granulosus serine:threonine protein phosphatase PP1 beta 0.0015 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0015 0.0105 0.0105
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0172 1 1
Plasmodium falciparum protein phosphatase-beta 0.0054 0.2586 1
Echinococcus multilocularis serine:threonine protein phosphatase PP1 gamma 0.0015 0.0105 0.0105
Trichomonas vaginalis protein phosphatase-1, putative 0.0015 0.0105 0.0105
Mycobacterium tuberculosis Possible transcriptional regulatory protein (possibly ArsR-family) 0.0013 0 0.5
Toxoplasma gondii serine/threonine phosophatase PP1 0.0015 0.0105 0.0406
Wolbachia endosymbiont of Brugia malayi sulfurtransferase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.9153 0.9153
Entamoeba histolytica serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform, putative 0.0054 0.2586 0.2586
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0172 1 1
Echinococcus granulosus protein phosphatase 1 catalytic subunit 0.0015 0.0105 0.0105
Trichomonas vaginalis bsu-protein phosphatase, putative 0.0015 0.0105 0.0105
Brugia malayi Rhodanese-like domain containing protein 0.0172 1 1
Echinococcus multilocularis serine:threonine protein phosphatase PP1 beta 0.0015 0.0105 0.0105
Mycobacterium ulcerans thiosulfate sulfurtransferase, CysA2 0.0013 0 0.5
Trichomonas vaginalis cdc25c, putative 0.0172 1 1
Trichomonas vaginalis serine/threonine protein phosphatase, putative 0.0015 0.0105 0.0105
Leishmania major serine/threonine protein phosphatase catalytic subunit, putative 0.0015 0.0105 0.0406
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0172 1 1
Mycobacterium tuberculosis Probable thiosulfate sulfurtransferase CysA2 (rhodanese-like protein) (thiosulfate cyanide transsulfurase) (thiosulfate thiotran 0.0013 0 0.5
Mycobacterium ulcerans thiosulfate sulfurtransferase SseA 0.0013 0 0.5
Brugia malayi Ser/Thr protein phosphatase family protein 0.0054 0.2586 0.2586
Schistosoma mansoni protein phosphatase-1 0.0015 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Brugia malayi type 2A protein phosphatase catalytic subunit 0.0054 0.2586 0.2586
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0139 0.7943 0.7943

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 19 nM Inhibitory activity against human thrombin (using Chromozym TH as the substrate) ChEMBL. 10794696

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.

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