Detailed information for compound 822528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.595 | Formula: C25H29N5O2S
  • H donors: 2 H acceptors: 4 LogP: 4.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCN1CCCNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
  • InChi: 1S/C25H29N5O2S/c1-16-21-23(29-19-10-4-8-17-7-2-3-9-18(17)19)27-15-28-25(21)33-22(16)24(32)26-12-6-14-30-13-5-11-20(30)31/h2-3,7,9,15,19H,4-6,8,10-14H2,1H3,(H,26,32)(H,27,28,29)
  • InChiKey: WLOVTRFYZXVITR-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
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.012 0.0561 0.8064
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.0609 0.896
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.1706 0.3534
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0155 0.0766 0.1286
Treponema pallidum penicillin-binding protein (pbp-1) 0.1751 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.1706 0.3534
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0126 0.189
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.1706 0.3534
Treponema pallidum penicillin-binding protein (pbp-2) 0.0817 0.4597 0.4589
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0226 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0817 0.4597 0.5317
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0322 0.1729 0.2954
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.012 0.0561 0.8064
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.1706 0.3534
Schistosoma mansoni glutaminase 0.0297 0.1587 1
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0084 0.1266
Chlamydia trachomatis transglycolase/transpeptidase 0.0798 0.4487 0.4479
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.012 0.0561 0.0634
Giardia lamblia Fructose-bisphosphate aldolase 0.0318 0.1706 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0476 0.2625 0.4485
Loa Loa (eye worm) hypothetical protein 0.009 0.039 0.1422
Plasmodium vivax SET domain protein, putative 0.0062 0.0226 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.012 0.0561 0.8429
Brugia malayi Pre-SET motif family protein 0.0062 0.0226 0.0707
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Trichomonas vaginalis set domain proteins, putative 0.0491 0.2711 0.5783
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0322 0.1729 0.2937
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.1706 0.3534
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0138 0.0665 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0476 0.2625 0.4471
Trichomonas vaginalis conserved hypothetical protein 0.0817 0.4597 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0817 0.4597 0.7848
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1515 0.8633 1
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0015 0.0219
Echinococcus multilocularis L aminoadipate semialdehyde 0.009 0.039 0.4904
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0138 0.0665 1
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0126 0.189
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0015 0.5
Trichomonas vaginalis glutaminase, putative 0.0297 0.1587 0.3268
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0025 0.0015 0.0025
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0138 0.0665 0.3848
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0322 0.1729 0.199
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.1706 0.3534
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0138 0.0665 0.323
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1034 0.5854 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1751 1 1
Schistosoma mansoni lipoxygenase 0.0128 0.0609 0.2817
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.009 0.039 0.1422
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Treponema pallidum penicillin-binding protein (pbp-3) 0.1515 0.8633 0.8631
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0255 0.1342 0.2293
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0063 0.0946
Echinococcus granulosus L aminoadipate semialdehyde 0.009 0.039 0.4904
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1034 0.5854 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0138 0.0665 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.1706 0.3534
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0063 0.0946
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0432 0.2366 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0213 0.161
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.0226 0.1855
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.0609 0.896
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0112 0.0514 0.1959
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0562 0.3122 0.5322
Mycobacterium ulcerans glutaminase 0.0297 0.1587 0.1824
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0138 0.0665 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.012 0.0561 0.2462
Echinococcus granulosus transcription factor Dp 1 0.008 0.0329 0.3773
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.012 0.0561 0.2162
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0138 0.0665 0.2616
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.012 0.0561 0.0958
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0138 0.0665 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0562 0.3122 0.5334
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0126 0.0129
Schistosoma mansoni lipoxygenase 0.009 0.0386 0.1177
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0126 0.0129
Onchocerca volvulus 0.009 0.039 0.0662
Treponema pallidum fructose-bisphosphate aldolase 0.0318 0.1706 0.1694
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0138 0.0665 1
Trypanosoma brucei unspecified product 0.0037 0.0084 0.1266
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0226 0.1855
Loa Loa (eye worm) glutaminase 0.0297 0.1587 0.6617
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.1706 0.3534
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0138 0.0665 0.2616
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0155 0.0766 0.1308
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0126 0.189
Loa Loa (eye worm) glutaminase 2 0.0297 0.1587 0.6617
Loa Loa (eye worm) hypothetical protein 0.0062 0.0226 0.0707
Brugia malayi Pre-SET motif family protein 0.0432 0.2366 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0562 0.3122 0.3606
Onchocerca volvulus 0.0491 0.2711 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.012 0.0561 0.0634
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1034 0.5854 0.6775
Echinococcus multilocularis transcription factor Dp 1 0.008 0.0329 0.3773
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.0226 0.1855
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0155 0.0766 0.0871
Leishmania major phosphopantetheinyl transferase-like protein 0.0025 0.0015 0.0219
Brugia malayi glutaminase DH11.1 0.0297 0.1587 0.6617
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.009 0.039 0.1209
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0318 0.1706 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0318 0.1706 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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