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
Loa Loa (eye worm) hypothetical protein 0.002 0.0139 0.0068
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0204 1
Echinococcus granulosus regulator of G protein signaling 7 0.0019 0.0137 0.0137
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0204 0.0578
Echinococcus granulosus expressed conserved protein 0.0094 0.1215 0.1215
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 0.3524 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0139 1
Entamoeba histolytica hypothetical protein 0.0019 0.0137 0.0389
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0253 0.3524 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0139 0.0139
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0139 0.0394
Schistosoma mansoni z-protein (S1r protein) 0.0019 0.0137 0.0137
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0139 0.6819
Echinococcus multilocularis dna polymerase kappa 0.002 0.0139 0.0139
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0019 0.0137 0.0137
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0116 0.2787
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0204 1
Schistosoma mansoni hypothetical protein 0.0041 0.0454 0.0454
Loa Loa (eye worm) PXA domain-containing protein 0.0019 0.0137 0.0063
Brugia malayi hypothetical protein 0.0039 0.0415 0.0821
Echinococcus granulosus Niemann Pick C1 protein 0.0143 0.1924 0.1924
Echinococcus multilocularis axis inhibition protein axin 0.0019 0.0137 0.0137
Schistosoma mansoni axis inhibition protein axin 0.0019 0.0137 0.0137
Echinococcus granulosus dna polymerase kappa 0.002 0.0139 0.0139
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1303 0.1303
Echinococcus multilocularis dna polymerase eta 0.002 0.0139 0.0139
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0019 0.0137 0.0137
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
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 regulator of G protein signaling 0.0019 0.0137 0.0137
Echinococcus granulosus regulator of G protein signaling 3 0.0019 0.0137 0.0137
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0019 0.0137 0.0063
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.001 0 0.5
Echinococcus multilocularis regulator of G protein signaling 0.0019 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0041 0.0454 0.0454
Echinococcus multilocularis RUN 0.0039 0.0415 0.0415
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0204 0.0197
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0253 0.3524 1
Schistosoma mansoni lipoxygenase 0.0162 0.2196 0.2196
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0204 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0139 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0139 0.0139
Loa Loa (eye worm) hypothetical protein 0.0124 0.1656 0.452
Loa Loa (eye worm) doublecortin family protein 0.0039 0.0415 0.0878
Entamoeba histolytica hypothetical protein 0.0019 0.0137 0.0389
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0116 0.2787
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0204 0.0578
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0204 0.0578
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0204 0.0578
Onchocerca volvulus 0.0253 0.3524 1
Echinococcus granulosus regulator of G protein signaling 7 0.0019 0.0137 0.0137
Schistosoma mansoni rab6-interacting 0.0039 0.0415 0.0415
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0139 1
Schistosoma mansoni hypothetical protein 0.0041 0.0454 0.0454
Echinococcus granulosus axis inhibition protein axin 0.0019 0.0137 0.0137
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0139 0.011
Onchocerca volvulus Huntingtin homolog 0.0124 0.1656 0.4374
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0051 0.3665
Loa Loa (eye worm) hypothetical protein 0.0043 0.0476 0.1058
Trypanosoma brucei unspecified product 0.002 0.0139 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0253 0.3524 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Echinococcus granulosus axis inhibition protein axin 0.0019 0.0137 0.0137
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0019 0.0137 0.0063
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1303 0.1303
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0204 0.0578
Onchocerca volvulus 0.0039 0.0415 0.0636
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0139 0.0006
Schistosoma mansoni serine/threonine protein kinase 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
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0139 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0139 0.0394
Brugia malayi hypothetical protein 0.0039 0.0415 0.0821
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Echinococcus multilocularis expressed conserved protein 0.0094 0.1215 0.1215
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0204 0.0299
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0139 0.0394
Entamoeba histolytica hypothetical protein 0.0019 0.0137 0.0389
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0204 0.0197
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Echinococcus multilocularis protein patched 0.0043 0.0476 0.0476
Echinococcus granulosus Regulator of G protein signaling 20 0.0019 0.0137 0.0137
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0253 0.3524 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0204 0.0258
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0051 0.3665
Mycobacterium ulcerans hypothetical protein 0.0024 0.0204 0.0578
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 0.3524 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0415 0.0878
Schistosoma mansoni hypothetical protein 0.0041 0.0454 0.0454
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0116 0.5
Schistosoma mansoni patched 1 0.0043 0.0476 0.0476
Echinococcus multilocularis regulator of G protein signaling 7 0.0019 0.0137 0.0137
Onchocerca volvulus Huntingtin homolog 0.0124 0.1656 0.4374
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0204 0.0299
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0139 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0139 1
Echinococcus multilocularis regulator of G protein signaling 3 0.0019 0.0137 0.0137
Loa Loa (eye worm) RGS-3 protein 0.0019 0.0137 0.0063
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0139 0.0139
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0139 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0253 0.3524 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0415 0.0878
Plasmodium falciparum LCCL domain-containing protein 0.0039 0.0415 1
Brugia malayi Doublecortin family protein 0.0039 0.0415 0.0821
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Echinococcus granulosus RUN 0.0039 0.0415 0.0415
Schistosoma mansoni hypothetical protein 0.0172 0.2346 0.2346
Echinococcus multilocularis lipoxygenase domain containing protein 0.0039 0.0415 0.0415
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0476 0.0476
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0476 0.0476
Echinococcus granulosus regulator of G protein signaling 3 0.0019 0.0137 0.0137
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0231 0.3204 0.3204
Echinococcus multilocularis Regulator of G protein signaling 20 0.0019 0.0137 0.0137
Echinococcus granulosus lipoxygenase domain containing protein 0.0039 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.01 0.1303 0.3482
Schistosoma mansoni polycystin 1-related 0.0039 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.0053 0.0616 0.1468
Schistosoma mansoni lipoxygenase 0.0231 0.3204 0.3204
Schistosoma mansoni hypothetical protein 0.0172 0.2346 0.2346
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0139 1
Schistosoma mansoni loxhd1 0.0039 0.0415 0.0415
Echinococcus multilocularis axis inhibition protein axin 0.0019 0.0137 0.0137
Echinococcus multilocularis microtubule associated protein 2 0.07 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0139 0.0068
Loa Loa (eye worm) hypothetical protein 0.0124 0.1656 0.452
Echinococcus granulosus beta-adrenergic receptor kinase 0.0019 0.0137 0.0137
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0204 0.0578
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0139 0.0006
Loa Loa (eye worm) hypothetical protein 0.0024 0.0204 0.0258
Echinococcus multilocularis lipoxygenase domain containing protein 0.0039 0.0415 0.0415
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0116 0.0042
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0019 0.0137 0.0137
Echinococcus multilocularis protein dispatched 1 0.0049 0.0564 0.0564
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0051 0.3665
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0139 0.0006
Plasmodium vivax multidomain scavenger receptor, putative 0.0039 0.0415 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0039 0.0415 0.0415
Echinococcus granulosus dna polymerase eta 0.002 0.0139 0.0139
Echinococcus multilocularis regulator of G protein signaling 7 0.0019 0.0137 0.0137
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0101 0.1325 0.1325
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0204 0.0578
Leishmania major DNA polymerase eta, putative 0.002 0.0139 0.6819
Echinococcus multilocularis regulator of G protein signaling 3 0.0019 0.0137 0.0137
Schistosoma mansoni DNA polymerase eta 0.002 0.0139 0.0139
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 0.3524 1
Schistosoma mansoni microtubule-associated protein tau 0.07 1 1
Schistosoma mansoni hypothetical protein 0.0039 0.0415 0.0415
Echinococcus multilocularis expressed protein 0.0379 0.5343 0.5343
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0253 0.3524 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0139 0.0139
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 0.3524 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0204 0.0258
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0019 0.0137 0.0063
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0204 0.5
Echinococcus granulosus Polycystic kidney disease protein 0.0039 0.0415 0.0415
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1303 0.3696
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0253 0.3524 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0476 0.1058
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0204 1
Echinococcus granulosus expressed protein 0.0379 0.5343 0.5343
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1303 0.3441
Echinococcus multilocularis geminin 0.0172 0.2346 0.2346
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0204 0.0578
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0476 0.0476
Echinococcus multilocularis beta adrenergic receptor kinase 0.0019 0.0137 0.0137
Schistosoma mansoni rab6-interacting 0.0039 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Brugia malayi hypothetical protein 0.0124 0.1656 0.4485
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0204 0.0578
Brugia malayi CHE-14 protein 0.0043 0.0476 0.1002
Echinococcus granulosus lipoxygenase domain containing protein 0.0039 0.0415 0.0415
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0139 0.0006
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0019 0.0137 0.0137
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0204 0.0578
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0231 0.3204 0.3204
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 0.3524 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0137 0.0063
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Trypanosoma brucei unspecified product 0.0014 0.0051 0.3665
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 0.3524 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0143 0.1924 0.1924
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0204 0.0197
Schistosoma mansoni axis inhibition protein axin 0.0019 0.0137 0.0137
Trypanosoma brucei unspecified product 0.0014 0.0051 0.3665
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0476 0.1002
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0137 0.0137
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0137 0.0137
Echinococcus granulosus geminin 0.0172 0.2346 0.2346
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0019 0.0137 0.0137
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0139 1
Leishmania major DNA polymerase kappa, putative 0.002 0.0139 0.6819
Schistosoma mansoni regulator of G protein signaling 0.0019 0.0137 0.0137
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0116 0.0328

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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