Detailed information for compound 927224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.592 | Formula: C28H24N6O5S
  • H donors: 2 H acceptors: 6 LogP: 2.81 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)Cc1nn(CC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ncccn2)c(=O)c2c1cccc2
  • InChi: 1S/C28H24N6O5S/c1-39-21-11-7-19(8-12-21)17-25-23-5-2-3-6-24(23)27(36)34(32-25)18-26(35)31-20-9-13-22(14-10-20)40(37,38)33-28-29-15-4-16-30-28/h2-16H,17-18H2,1H3,(H,31,35)(H,29,30,33)
  • InChiKey: RQCMSMWBQSSFIN-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
Entamoeba histolytica hypothetical protein 0.0019 0.0137 0.0389
Trypanosoma brucei unspecified product 0.0014 0.0051 0.3665
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0253 0.3524 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0204 0.0299
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0204 0.0578
Echinococcus granulosus axis inhibition protein axin 0.0019 0.0137 0.0137
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0137 0.0137
Entamoeba histolytica hypothetical protein 0.0019 0.0137 0.0389
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0204 0.0578
Brugia malayi hypothetical protein 0.0124 0.1656 0.4485
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.001 0 0.5
Echinococcus granulosus expressed protein 0.0379 0.5343 0.5343
Onchocerca volvulus Huntingtin homolog 0.0124 0.1656 0.4374
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 0.3524 1
Loa Loa (eye worm) doublecortin family protein 0.0039 0.0415 0.0878
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0139 0.0394
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1303 0.3696
Brugia malayi CHE-14 protein 0.0043 0.0476 0.1002
Loa Loa (eye worm) hypothetical protein 0.0024 0.0204 0.0258
Schistosoma mansoni hypothetical protein 0.0039 0.0415 0.0415
Echinococcus granulosus lipoxygenase domain containing protein 0.0039 0.0415 0.0415
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0476 0.0476
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0139 0.011
Schistosoma mansoni hypothetical protein 0.0041 0.0454 0.0454
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0253 0.3524 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.1656 0.452
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0139 0.0139
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0204 0.0578
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0204 0.0578
Leishmania major DNA polymerase kappa, putative 0.002 0.0139 0.6819
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Onchocerca volvulus Huntingtin homolog 0.0124 0.1656 0.4374
Echinococcus granulosus regulator of G protein signaling 7 0.0019 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Schistosoma mansoni z-protein (S1r protein) 0.0019 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0039 0.0415 0.0878
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0019 0.0137 0.0137
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0139 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0204 0.0197
Loa Loa (eye worm) hypothetical protein 0.0024 0.0204 0.0258
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0116 0.2787
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0051 0.3665
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Schistosoma mansoni DNA polymerase eta 0.002 0.0139 0.0139
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0051 0.3665
Echinococcus multilocularis RUN 0.0039 0.0415 0.0415
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0204 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1303 0.1303
Brugia malayi hypothetical protein 0.0039 0.0415 0.0821
Schistosoma mansoni hypothetical protein 0.0172 0.2346 0.2346
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0139 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0204 0.0299
Schistosoma mansoni microtubule-associated protein tau 0.07 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0476 0.1058
Echinococcus granulosus dna polymerase kappa 0.002 0.0139 0.0139
Onchocerca volvulus 0.0253 0.3524 1
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1303 0.3441
Schistosoma mansoni hypothetical protein 0.0041 0.0454 0.0454
Echinococcus multilocularis lipoxygenase domain containing protein 0.0039 0.0415 0.0415
Plasmodium vivax multidomain scavenger receptor, putative 0.0039 0.0415 1
Onchocerca volvulus 0.0039 0.0415 0.0636
Echinococcus multilocularis protein patched 0.0043 0.0476 0.0476
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0019 0.0137 0.0063
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0253 0.3524 1
Loa Loa (eye worm) RGS-3 protein 0.0019 0.0137 0.0063
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0204 1
Echinococcus multilocularis regulator of G protein signaling 0.0019 0.0137 0.0137
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0019 0.0137 0.0137
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0204 0.0578
Echinococcus multilocularis protein dispatched 1 0.0049 0.0564 0.0564
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 0.3524 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0204 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0116 0.2787
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0204 0.0197
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0139 0.6819
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0139 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0253 0.3524 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0024 0.0204 0.0258
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 0.3524 1
Echinococcus granulosus regulator of G protein signaling 3 0.0019 0.0137 0.0137
Echinococcus multilocularis dna polymerase eta 0.002 0.0139 0.0139
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0139 0.0068
Echinococcus multilocularis regulator of G protein signaling 7 0.0019 0.0137 0.0137
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0019 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0041 0.0454 0.0454
Brugia malayi Doublecortin family protein 0.0039 0.0415 0.0821
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0137 0.0137
Plasmodium falciparum LCCL domain-containing protein 0.0039 0.0415 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0204 0.0578
Loa Loa (eye worm) PXA domain-containing protein 0.0019 0.0137 0.0063
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0116 0.0328
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0139 0.0394
Leishmania major DNA polymerase eta, putative 0.002 0.0139 0.6819
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0139 0.0139
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0204 0.0578
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0139 1
Echinococcus multilocularis dna polymerase kappa 0.002 0.0139 0.0139
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0253 0.3524 1
Echinococcus multilocularis axis inhibition protein axin 0.0019 0.0137 0.0137
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0019 0.0137 0.0063
Trypanosoma brucei unspecified product 0.002 0.0139 1
Echinococcus granulosus beta-adrenergic receptor kinase 0.0019 0.0137 0.0137
Echinococcus granulosus lipoxygenase domain containing protein 0.0039 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0019 0.0137 0.0063
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0139 0.0139
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Echinococcus multilocularis regulator of G protein signaling 7 0.0019 0.0137 0.0137
Echinococcus granulosus Polycystic kidney disease protein 0.0039 0.0415 0.0415
Schistosoma mansoni lipoxygenase 0.0231 0.3204 0.3204
Echinococcus multilocularis Regulator of G protein signaling 20 0.0019 0.0137 0.0137
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0204 0.0197
Echinococcus granulosus RUN 0.0039 0.0415 0.0415
Schistosoma mansoni rab6-interacting 0.0039 0.0415 0.0415
Schistosoma mansoni lipoxygenase 0.0162 0.2196 0.2196
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0139 1
Echinococcus granulosus Niemann Pick C1 protein 0.0143 0.1924 0.1924
Echinococcus granulosus expressed conserved protein 0.0094 0.1215 0.1215
Echinococcus multilocularis Polycystic kidney disease protein 0.0039 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.0039 0.0415 0.0878
Echinococcus granulosus regulator of G protein signaling 3 0.0019 0.0137 0.0137
Brugia malayi hypothetical protein 0.0039 0.0415 0.0821
Schistosoma mansoni hypothetical protein 0.0041 0.0454 0.0454
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0204 0.0578
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0253 0.3524 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 0.3524 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0476 0.1002
Schistosoma mansoni axis inhibition protein axin 0.0019 0.0137 0.0137
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0204 0.0578
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.1656 0.452
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0204 0.5
Entamoeba histolytica hypothetical protein 0.0019 0.0137 0.0389
Trypanosoma brucei unspecified product 0.0014 0.0051 0.3665
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0476 0.1058
Echinococcus granulosus axis inhibition protein axin 0.0019 0.0137 0.0137
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0204 0.0578
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1303 0.1303
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0231 0.3204 0.3204
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0139 1
Echinococcus multilocularis axis inhibition protein axin 0.0019 0.0137 0.0137
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Echinococcus multilocularis expressed conserved protein 0.0094 0.1215 0.1215
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0019 0.0137 0.0137
Echinococcus granulosus dna polymerase eta 0.002 0.0139 0.0139
Echinococcus multilocularis lipoxygenase domain containing protein 0.0039 0.0415 0.0415
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0019 0.0137 0.0137
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0116 0.5
Echinococcus multilocularis expressed protein 0.0379 0.5343 0.5343
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0253 0.3524 1
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0476 0.0476
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0139 0.0139
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0137 0.0137
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 0.3524 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0139 1
Onchocerca volvulus 0.0039 0.0415 0.0636
Echinococcus multilocularis microtubule associated protein 2 0.07 1 1
Echinococcus multilocularis beta adrenergic receptor kinase 0.0019 0.0137 0.0137
Schistosoma mansoni patched 1 0.0043 0.0476 0.0476
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0051 0.3665
Echinococcus multilocularis regulator of G protein signaling 3 0.0019 0.0137 0.0137
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0139 0.0006
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Schistosoma mansoni loxhd1 0.0039 0.0415 0.0415
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0139 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0139 0.0006
Echinococcus multilocularis geminin 0.0172 0.2346 0.2346
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0139 0.0394
Loa Loa (eye worm) hypothetical protein 0.002 0.0139 0.0068
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0101 0.1325 0.1325
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0139 0.0006
Echinococcus granulosus geminin 0.0172 0.2346 0.2346
Echinococcus granulosus regulator of G protein signaling 7 0.0019 0.0137 0.0137
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0139 1
Schistosoma mansoni axis inhibition protein axin 0.0019 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0172 0.2346 0.2346
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0139 0.011
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0116 0.0042
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Schistosoma mansoni polycystin 1-related 0.0039 0.0415 0.0415
Mycobacterium ulcerans hypothetical protein 0.0024 0.0204 0.0578
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0231 0.3204 0.3204
Schistosoma mansoni rab6-interacting 0.0039 0.0415 0.0415
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0139 0.0006
Loa Loa (eye worm) hypothetical protein 0.01 0.1303 0.3482
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0143 0.1924 0.1924
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0204 1
Echinococcus granulosus Regulator of G protein signaling 20 0.0019 0.0137 0.0137
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 0.3524 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0616 0.1468
Echinococcus multilocularis regulator of G protein signaling 3 0.0019 0.0137 0.0137

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 16.9 mm Antibacterial activity against Escherichia coli RCMB 010052 at 100 umol/ml after 24 hrs by well diffusion assay ChEMBL. 25113876

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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