Detailed information for compound 1593357

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.518 | Formula: C25H22N2O4S
  • H donors: 2 H acceptors: 4 LogP: 5.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1ccccc1C(=O)/C=C/C=C/c1ccccc1
  • InChi: 1S/C25H22N2O4S/c1-19-15-17-21(18-16-19)32(30,31)27-25(29)26-23-13-7-6-12-22(23)24(28)14-8-5-11-20-9-3-2-4-10-20/h2-18H,1H3,(H2,26,27,29)/b11-5+,14-8+
  • InChiKey: AFGUOIXFCMECBR-XMGZOKRTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 carboxylesterase 5A 0.0347 0.5011 0.5005
Echinococcus granulosus intestinal type alkaline phosphatase 0.0319 0.4585 0.4579
Echinococcus granulosus BC026374 protein S09 family 0.0059 0.0646 0.0634
Loa Loa (eye worm) ABC transporter 0.0034 0.0268 0.0334
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.004 0.0359 0.0347
Loa Loa (eye worm) hypothetical protein 0.0087 0.1076 0.1982
Schistosoma mansoni acetylcholinesterase 0.0059 0.0646 0.0634
Echinococcus multilocularis para nitrobenzyl esterase 0.0059 0.0646 0.0634
Echinococcus multilocularis microtubule associated protein 2 0.0676 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0363 0.2783
Mycobacterium ulcerans lipase LipD 0.004 0.0363 0.2783
Echinococcus multilocularis acetylcholinesterase 0.0347 0.5011 0.5005
Leishmania major pyruvate kinase 0.0033 0.0254 0.1273
Entamoeba histolytica ABC transporter, putative 0.004 0.0359 0.2604
Giardia lamblia Pyruvate kinase 0.0033 0.0254 0.7105
Echinococcus granulosus ATP binding cassette sub family G 0.004 0.0359 0.0347
Mycobacterium ulcerans carboxylesterase, LipT 0.0059 0.0646 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 0.1083 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0059 0.0646 0.1166
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0059 0.0646 0.0634
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0319 0.4585 0.4579
Loa Loa (eye worm) hypothetical protein 0.0033 0.0254 0.0305
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0319 0.4585 0.4579
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0255 0.3619 1
Echinococcus multilocularis pyruvate kinase 0.0033 0.0254 0.0241
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0363 0.0324
Loa Loa (eye worm) hypothetical protein 0.0087 0.1076 0.1982
Echinococcus granulosus para nitrobenzyl esterase 0.0059 0.0646 0.0634
Mycobacterium leprae conserved hypothetical protein 0.004 0.0363 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0363 0.0528
Trichomonas vaginalis esterase, putative 0.004 0.0363 0.2783
Loa Loa (eye worm) acetylcholinesterase 1 0.0347 0.5011 1
Brugia malayi beta-lactamase 0.004 0.0363 0.0724
Schistosoma mansoni gliotactin 0.0059 0.0646 0.0634
Onchocerca volvulus 0.004 0.0363 0.2783
Echinococcus granulosus alkaline phosphatase 0.0319 0.4585 0.4579
Loa Loa (eye worm) carboxylesterase 0.0347 0.5011 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0646 0.1105
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0254 0.1273
Loa Loa (eye worm) carboxylesterase 0.0059 0.0646 0.1105
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0059 0.0646 0.0634
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0087 0.1083 1
Onchocerca volvulus 0.0059 0.0646 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0087 0.1083 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0363 0.2783
Loa Loa (eye worm) hypothetical protein 0.0059 0.0646 0.1105
Echinococcus multilocularis dual specificity 0.0087 0.1083 0.1072
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0059 0.0646 0.0634
Loa Loa (eye worm) hypothetical protein 0.0059 0.0646 0.1105
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.004 0.0359 0.268
Brugia malayi Carboxylesterase family protein 0.0059 0.0646 0.1289
Loa Loa (eye worm) hypothetical protein 0.0347 0.5011 1
Echinococcus granulosus dual specificity 0.0087 0.1083 0.1072
Loa Loa (eye worm) hypothetical protein 0.0347 0.5011 1
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.1083 0.1072
Schistosoma mansoni hypothetical protein 0.0188 0.2603 0.2593
Loa Loa (eye worm) hypothetical protein 0.004 0.0363 0.0528
Trypanosoma brucei ATP-binding cassette protein, putative 0.004 0.0359 0.238
Mycobacterium leprae Probable lipase LipE 0.004 0.0363 1
Echinococcus granulosus acetylcholinesterase 0.0347 0.5011 0.5005
Trypanosoma cruzi ATP-binding cassette protein, putative 0.004 0.0359 0.238
Echinococcus multilocularis pyruvate kinase 0.0026 0.0149 0.0137
Toxoplasma gondii ABC1 family protein 0.004 0.0363 1
Leishmania major pyruvate kinase 0.0033 0.0254 0.1273
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.004 0.0359 0.268
Onchocerca volvulus 0.0059 0.0646 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0363 0.2783
Plasmodium vivax hypothetical protein, conserved 0.004 0.0363 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0363 0.0528
Trypanosoma brucei pyruvate kinase 1 0.0033 0.0254 0.1273
Trypanosoma brucei ABC transporter, putative 0.004 0.0359 0.238
Echinococcus granulosus pyruvate kinase 0.0033 0.0254 0.0241
Brugia malayi Carboxylesterase family protein 0.0059 0.0646 0.1289
Onchocerca volvulus 0.0059 0.0646 1
Schistosoma mansoni ABC transporter 0.0034 0.0268 0.0255
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0363 0.0324
Loa Loa (eye worm) hypothetical protein 0.0105 0.1353 0.2545
Mycobacterium ulcerans beta-lactamase 0.004 0.0363 0.2783
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0059 0.0646 0.0634
Echinococcus multilocularis ATP binding cassette sub family G 0.004 0.0359 0.0347
Entamoeba histolytica protein kinase, putative 0.0087 0.1083 1
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.004 0.0359 0.9885
Plasmodium falciparum pyruvate kinase 0.0033 0.0254 0.6961
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0059 0.0646 1
Echinococcus multilocularis neuroligin 0.0059 0.0646 0.0634
Loa Loa (eye worm) hypothetical protein 0.004 0.0363 0.0528
Brugia malayi Carboxylesterase family protein 0.0059 0.0646 0.1289
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0363 0.0351
Echinococcus granulosus acetylcholinesterase 0.0347 0.5011 0.5005
Echinococcus multilocularis geminin 0.0188 0.2603 0.2593
Brugia malayi hypothetical protein 0.0025 0.0133 0.0265
Loa Loa (eye worm) carboxylesterase 0.0059 0.0646 0.1105
Giardia lamblia ABC transporter 0.0039 0.0352 1
Brugia malayi beta-lactamase family protein 0.004 0.0363 0.0724
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0319 0.4585 0.4579
Schistosoma mansoni alkaline phosphatase 0.0319 0.4585 0.4579
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0363 0.0724
Echinococcus granulosus neuroligin 0.0059 0.0646 0.0634
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 0.1083 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0133 0.3466
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0363 0.2783
Loa Loa (eye worm) hypothetical protein 0.0059 0.0646 0.1105
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0347 0.5011 0.5005
Schistosoma mansoni BC026374 protein (S09 family) 0.0059 0.0646 0.0634
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0254 0.0305
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0363 0.0351
Brugia malayi Carboxylesterase family protein 0.0347 0.5011 1
Schistosoma mansoni hypothetical protein 0.0033 0.0261 0.0248
Leishmania major hypothetical protein, conserved 0.004 0.0363 0.2422
Trypanosoma cruzi ABC transporter, putative 0.004 0.0359 0.238
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.004 0.0359 0.268
Echinococcus multilocularis transcription factor eb 0.0106 0.136 0.135
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0133 0.3466
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0133 0.3426
Brugia malayi ABC transporter family protein 0.0034 0.0268 0.0534
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0363 0.0351
Brugia malayi hypothetical protein 0.0059 0.0646 0.1289
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.004 0.0359 0.238
Entamoeba histolytica protein kinase, putative 0.0087 0.1083 1
Echinococcus granulosus transcription factor eb 0.0106 0.136 0.135
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0363 0.2422
Brugia malayi Carboxylesterase family protein 0.0347 0.5011 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0363 0.0528
Echinococcus multilocularis carboxylesterase 5A 0.0347 0.5011 0.5005
Schistosoma mansoni alkaline phosphatase 0.0319 0.4585 0.4579
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0105 0.1353 0.2545
Mycobacterium tuberculosis Conserved protein 0.004 0.0363 0.0324
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0363 0.0324
Plasmodium vivax ABC transporter G family member 2, putative 0.004 0.0359 0.9885
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0363 0.0324
Echinococcus granulosus geminin 0.0188 0.2603 0.2593
Brugia malayi Carboxylesterase family protein 0.0059 0.0646 0.1289
Schistosoma mansoni neuroligin 3 (S09 family) 0.0059 0.0646 0.0634
Onchocerca volvulus 0.0059 0.0646 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0059 0.0646 0.0634
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0363 0.2422
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.0254 0.6881
Schistosoma mansoni pyruvate kinase 0.0033 0.0254 0.0241
Echinococcus multilocularis alkaline phosphatase 0.0319 0.4585 0.4579
Chlamydia trachomatis pyruvate kinase 0.0033 0.0254 0.5
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0254 0.0305
Entamoeba histolytica protein kinase domain containing protein 0.0087 0.1083 1
Echinococcus multilocularis pyruvate kinase 0.0033 0.0254 0.0241
Echinococcus multilocularis acetylcholinesterase 0.0347 0.5011 0.5005
Mycobacterium tuberculosis Conserved protein 0.004 0.0363 0.0324
Brugia malayi Pyruvate kinase, M2 isozyme 0.0033 0.0254 0.0506
Trichomonas vaginalis spcc417.12 protein, putative 0.0059 0.0646 1
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter 0.0033 0.0261 0.0021
Brugia malayi beta-lactamase family protein 0.004 0.0363 0.0724
Loa Loa (eye worm) hypothetical protein 0.0059 0.0646 0.1105
Schistosoma mansoni pyruvate kinase 0.0033 0.0254 0.0241
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0059 0.0646 0.0634
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0363 0.2783
Loa Loa (eye worm) hypothetical protein 0.004 0.0363 0.0528
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0254 0.1273
Schistosoma mansoni hypothetical protein 0.0188 0.2603 0.2593
Trypanosoma brucei pyruvate kinase 1, putative 0.0033 0.0254 0.1273
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0363 0.2422
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0059 0.0646 0.1166
Loa Loa (eye worm) hypothetical protein 0.0059 0.0646 0.1105
Brugia malayi Pyruvate kinase, muscle isozyme 0.0033 0.0254 0.0506
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0106 0.136 0.2715
Mycobacterium tuberculosis Conserved protein 0.004 0.0363 0.0324
Echinococcus granulosus ATP binding cassette sub family G 0.004 0.0359 0.0347
Echinococcus granulosus pyruvate kinase 0.0033 0.0254 0.0241
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0363 0.0324
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0133 0.3426
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.004 0.0359 0.238
Loa Loa (eye worm) hypothetical protein 0.0059 0.0646 0.1105
Mycobacterium tuberculosis Carboxylesterase LipT 0.0059 0.0646 0.1166
Onchocerca volvulus 0.0059 0.0646 1
Echinococcus granulosus ATP binding cassette sub family G 0.004 0.0359 0.0347
Plasmodium falciparum ABC transporter G family member 2 0.004 0.0359 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0363 0.2783
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0319 0.4585 0.4579
Loa Loa (eye worm) hypothetical protein 0.0025 0.0133 0.0059
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0254 0.0305
Entamoeba histolytica hypothetical protein 0.0087 0.1083 1
Echinococcus multilocularis ATP binding cassette sub family G 0.004 0.0359 0.0347
Schistosoma mansoni hypothetical protein 0.0166 0.2267 0.2257
Loa Loa (eye worm) beta-lactamase 0.004 0.0363 0.0528
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0363 0.2783
Onchocerca volvulus 0.004 0.0363 0.2783
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0363 0.0324
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0363 0.2783
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0363 0.0324
Echinococcus multilocularis ATP binding cassette sub family G 0.004 0.0359 0.0347
Plasmodium vivax pyruvate kinase, putative 0.0033 0.0254 0.6881
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0363 0.0528
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0087 0.1083 0.1995
Brugia malayi Protein kinase domain containing protein 0.0087 0.1083 0.2161
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0319 0.4585 0.4579
Schistosoma mansoni microtubule-associated protein tau 0.0676 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0363 0.0351
Onchocerca volvulus 0.004 0.0363 0.2783

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 128 ug ml-1 Antibacterial activity against Escherichia coli NCIM 2065 after 24 hrs by agar well diffusion assay ChEMBL. 22200598
MIC (functional) = 256 ug ml-1 Antifungal activity against Candida albicans NCIM 3102 after 48 hrs by agar well diffusion assay ChEMBL. 22200598

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.