Detailed information for compound 110902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.588 | Formula: C20H17N7O5S3
  • H donors: 2 H acceptors: 6 LogP: 1.88 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc2c(c1)ncs2
  • InChi: 1S/C20H17N7O5S3/c1-32-25-13(11-7-34-20(21)23-11)16(28)24-14-17(29)27-15(19(30)31)9(6-33-18(14)27)4-26-3-2-12-10(5-26)22-8-35-12/h2-3,5,7-8,14,18H,4,6H2,1H3,(H3-,21,23,24,28,30,31)/b25-13-/t14-,18-/m1/s1
  • InChiKey: SDDGGEOVOPPQJN-UENOFOJGSA-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
Plasmodium falciparum eukaryotic translation initiation factor 4E 0.0039 0.0852 0.1246
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0062 0.159 0.2483
Trypanosoma brucei Eukaryotic translation initiation factor 4E-3 0.0039 0.0852 0.0654
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0326 1 1
Schistosoma mansoni tar DNA-binding protein 0.0171 0.5064 0.4641
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0039 0.0852 0.0654
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0326 1 1
Echinococcus granulosus tar DNA binding protein 0.0171 0.5064 0.4641
Schistosoma mansoni hypothetical protein 0.0193 0.575 0.5386
Toxoplasma gondii hypothetical protein 0.0062 0.159 0.1408
Toxoplasma gondii isocitrate dehydrogenase 0.0037 0.079 0.0591
Leishmania major eukaryotic translation initiation factor-like 0.0326 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0118 0.3373 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0037 0.079 0.0591
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0037 0.079 0.1461
Leishmania major hypothetical protein, conserved 0.0039 0.0852 0.0654
Brugia malayi hypothetical protein 0.0112 0.3199 0.3199
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-3 0.0039 0.0852 0.0654
Brugia malayi hypothetical protein 0.0019 0.0212 0.0212
Leishmania major eukaryotic translation initiation factor, putative 0.0039 0.0852 0.0654
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0039 0.0852 0.0654
Brugia malayi isocitrate dehydrogenase 0.0037 0.079 0.079
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0118 0.3373 0.6049
Brugia malayi N-terminal motif family protein 0.0134 0.3875 0.3875
Entamoeba histolytica hypothetical protein 0.0037 0.0801 0.047
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0801 0.0012
Loa Loa (eye worm) hypothetical protein 0.0134 0.3875 0.3742
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0039 0.0852 0.0654
Brugia malayi hypothetical protein 0.0037 0.0801 0.0801
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0039 0.0852 0.0522
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0039 0.0852 0.0654
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0171 0.5064 0.4957
Plasmodium vivax translation initiation factor 4E, putative 0.0039 0.0852 0.1246
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.018 0.5349 0.495
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.018 0.5349 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0801 0.0012
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0326 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0089 0.2454 0.1807
Loa Loa (eye worm) RNA binding protein 0.0171 0.5064 0.4957
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.2224 0.2224
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.2224 0.1557
Brugia malayi Calcitonin receptor-like protein seb-1 0.0282 0.8591 0.8591
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0134 0.3875 1
Giardia lamblia Hypothetical protein 0.0039 0.0852 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.018 0.5349 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0326 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0039 0.0852 0.0654
Loa Loa (eye worm) TAR-binding protein 0.0171 0.5064 0.4957
Echinococcus multilocularis GPCR, family 2 0.0089 0.2454 0.1807
Echinococcus granulosus peptidase Clp S14 family 0.0118 0.3373 0.2805
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0348 0.0139
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0326 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.018 0.5349 0.5248
Toxoplasma gondii hypothetical protein 0.0039 0.0852 0.0654
Onchocerca volvulus 0.0112 0.3199 0.7763
Entamoeba histolytica hypothetical protein 0.0039 0.0852 0.0522
Loa Loa (eye worm) eukaryotic translation initiation factor 4E-1 0.0039 0.0852 0.0654
Loa Loa (eye worm) translation initiation factor 4E 0.0326 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0193 0.575 0.575
Schistosoma mansoni tar DNA-binding protein 0.0171 0.5064 0.4641
Entamoeba histolytica hypothetical protein 0.0037 0.0801 0.047
Loa Loa (eye worm) hypothetical protein 0.0193 0.575 0.5658
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0326 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0089 0.2454 0.1807
Echinococcus granulosus eukaryotic translation initiation factor 4E type 0.0039 0.0852 0.0067
Trypanosoma brucei Eukaryotic translation initiation factor 4E-2 0.0039 0.0852 0.0654
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0037 0.079 0.0591
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0062 0.159 0.2682
Leishmania major hypothetical protein, conserved 0.0039 0.0852 0.0654
Schistosoma mansoni hypothetical protein 0.0089 0.2454 0.1807
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0039 0.0852 0.0654
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0039 0.0852 0.0522
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0852 0.1246
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0326 1 1
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0039 0.0852 0.0654
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0282 0.8591 0.8591
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0089 0.2454 0.1807
Toxoplasma gondii isocitrate dehydrogenase 0.0037 0.079 0.0591
Plasmodium falciparum eukaryotic translation initiation factor 4E, putative 0.0039 0.0852 0.1246
Echinococcus granulosus GPCR family 2 0.0089 0.2454 0.1807
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.018 0.5349 0.5248
Loa Loa (eye worm) eukaryotic translation initiation factor 4E type 3 0.0039 0.0852 0.0654
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0089 0.2454 0.2454
Entamoeba histolytica hypothetical protein 0.0039 0.0852 0.0522
Loa Loa (eye worm) hypothetical protein 0.018 0.5349 0.5248
Leishmania major eukaryotic translation initiation factor-like protein 0.0326 1 1
Echinococcus multilocularis tar DNA binding protein 0.0171 0.5064 0.4641
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0037 0.079 0.0591
Brugia malayi Eukaryotic translation initiation factor 4E type 3, putative 0.0039 0.0852 0.0852
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0326 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0037 0.079 0.0591
Brugia malayi RNA binding protein 0.0171 0.5064 0.5064
Brugia malayi TAR-binding protein 0.0171 0.5064 0.5064
Entamoeba histolytica eukaryotic initiation factor 4E, putative 0.0039 0.0852 0.0522
Loa Loa (eye worm) hypothetical protein 0.0089 0.2454 0.2291
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.2224 0.1557
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.018 0.5349 0.495
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.018 0.5349 1
Leishmania major eukaryotic translation initiation factor 4e, putative 0.0039 0.0852 0.0654
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0062 0.159 0.2483
Brugia malayi Latrophilin receptor protein 2 0.0089 0.2454 0.2454
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.018 0.5349 1
Schistosoma mansoni tar DNA-binding protein 0.0171 0.5064 0.4641
Giardia lamblia Translation elongation factor 0.0039 0.0852 0.5
Entamoeba histolytica eukaryotic initiation factor 4E, putative 0.0039 0.0852 0.0522
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0326 1 1
Schistosoma mansoni hypothetical protein 0.0089 0.2454 0.1807
Trypanosoma brucei Eukaryotic translation initiation factor 4E type 5 0.0039 0.0852 0.0654
Loa Loa (eye worm) latrophilin receptor protein 2 0.0089 0.2454 0.2291
Loa Loa (eye worm) hypothetical protein 0.0112 0.3199 0.3051
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0118 0.3373 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0089 0.2454 0.1807
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0037 0.079 0.1125
Schistosoma mansoni hypothetical protein 0.0089 0.2454 0.1807
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0326 1 1
Brugia malayi eukaryotic translation initiation factor 4E-1 0.0039 0.0852 0.0852
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0801 0.0012
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0326 1 1
Schistosoma mansoni tar DNA-binding protein 0.0171 0.5064 0.4641
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0348 0.0265
Onchocerca volvulus 0.0082 0.2224 0.4538
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0037 0.079 0.0591
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.018 0.5349 1
Trypanosoma brucei Eukaryotic translation initiation factor 4E-4 0.0039 0.0852 0.0654
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.018 0.5349 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0326 1 1
Schistosoma mansoni hypothetical protein 0.0037 0.0801 0.0012
Schistosoma mansoni peptidase Clp (S14 family) 0.018 0.5349 0.495
Giardia lamblia Hypothetical protein 0.0039 0.0852 0.5
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0348 0.0265
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.018 0.5349 1
Brugia malayi Isocitrate dehydrogenase 0.0037 0.079 0.079
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.018 0.5349 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0348 0.0139
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0348 0.0139
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0348 0.0139
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0037 0.079 0.1125
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0062 0.159 0.2682
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0037 0.079 0.0591
Echinococcus multilocularis peptidase Clp (S14 family) 0.0118 0.3373 0.2805
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.018 0.5349 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0282 0.8591 0.856
Loa Loa (eye worm) hypothetical protein 0.0082 0.2224 0.2056
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.2224 0.1557
Schistosoma mansoni hypothetical protein 0.0089 0.2454 0.1807
Giardia lamblia hypothetical protein 0.0039 0.0852 0.5
Schistosoma mansoni tar DNA-binding protein 0.0171 0.5064 0.4641
Entamoeba histolytica translation initiation factor 4e, putative 0.0039 0.0852 0.0522
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0039 0.0852 0.0522
Entamoeba histolytica hypothetical protein 0.0037 0.0801 0.047
Brugia malayi Probable ClpP-like protease 0.018 0.5349 0.5349
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0326 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.0801 0.047
Brugia malayi RNA recognition motif domain containing protein 0.0171 0.5064 0.5064
Loa Loa (eye worm) hypothetical protein 0.0282 0.8591 0.856
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0326 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.015 ug ml-1 Antibacterial activity against Streptococcus pyogenes ChEMBL. 2115587
MIC (functional) = 0.015 ug ml-1 Antibacterial activity against Streptococcus pneumoniae ChEMBL. 2115587
MIC (functional) = 0.015 ug ml-1 Antibacterial activity against E. coli EC14 ChEMBL. 2115587
MIC (functional) = 0.015 ug ml-1 Antibacterial activity against Klebsiella pneumoniae X26 ChEMBL. 2115587
MIC (functional) = 0.015 ug ml-1 Antibacterial activity against E. coli EC14 ChEMBL. 2115587
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against E. coli TEM ChEMBL. 2115587
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against S. marcens SE3 ChEMBL. 2115587
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against E. coli TEM ChEMBL. 2115587
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Enterobacter cloacae EB5 ChEMBL. 2115587
MIC (functional) = 1 ug ml-1 Antibacterial activity against penicillin G susceptable Staphylococcus aureus ChEMBL. 2115587
MIC (functional) = 1 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa X528 ChEMBL. 2115587
MIC (functional) = 4 ug ml-1 Antibacterial activity against Klebsiella pneumoniae 1082E ChEMBL. 2115587
MIC (functional) = 4 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa PS18 ChEMBL. 2115587
MIC (functional) = 8 ug ml-1 Antibacterial activity against penicillin G resistance Staphylococcus aureus ChEMBL. 2115587
MIC (functional) = 8 ug ml-1 Antibacterial activity against Enterobacter cloacae 265A ChEMBL. 2115587
MIC (functional) = 128 ug ml-1 Antibacterial activity against Enterococcus faecium ChEMBL. 2115587

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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