Detailed information for compound 56250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.474 | Formula: C24H27NO7
  • H donors: 5 H acceptors: 5 LogP: 1.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1[C@@H](NC(=O)/C(=C/c2ccc(c(c2)O)Cc2ccccc2)/C)[C@@H](O)[C@H]2[C@@H]([C@@H]1O)OCO2
  • InChi: 1S/C24H27NO7/c1-13(9-15-7-8-16(17(26)11-15)10-14-5-3-2-4-6-14)24(30)25-18-19(27)21(29)23-22(20(18)28)31-12-32-23/h2-9,11,18-23,26-29H,10,12H2,1H3,(H,25,30)/b13-9+/t18-,19+,20-,21-,22+,23-/m1/s1
  • InChiKey: NLNFXPWINCLZGS-HZRGKTLSSA-N  

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) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0065 0.0271
Brugia malayi RNA binding protein 0.0067 0.0181 0.0762
Mycobacterium tuberculosis Probable reductase 0.0224 0.1016 0.1416
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0181 0.0762
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0024 0.1361
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.009 0.0302 0.1097
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.009 0.0302 0.087
Loa Loa (eye worm) matrix metalloproteinase 0.0189 0.0827 0.3476
Brugia malayi MH2 domain containing protein 0.0481 0.238 1
Brugia malayi glutathione reductase 0.0098 0.0348 0.1461
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0181 0.0526
Mycobacterium ulcerans hydrolase 0.023 0.1045 0.1039
Brugia malayi TAR-binding protein 0.0067 0.0181 0.0762
Echinococcus granulosus geminin 0.0683 0.3451 0.9956
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.004 0.0823
Giardia lamblia Myb 1-like protein 0.0038 0.0025 0.0627
Trypanosoma cruzi DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0034 0.0007 0.0028
Loa Loa (eye worm) glutathione reductase 0.0098 0.0348 0.1461
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0038 0.0025 0.1435
Onchocerca volvulus Matrilysin homolog 0.0418 0.2046 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0249 0.1148 0.1602
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0058 0.0136 0.0571
Onchocerca volvulus 0.0293 0.1381 0.4543
Echinococcus granulosus thioredoxin glutathione reductase 0.0098 0.0348 0.1003
Trypanosoma brucei DNA polymerase IV, putative 0.0058 0.0136 0.3227
Trichomonas vaginalis MYB, putative 0.0038 0.0025 0.1435
Brugia malayi Matrixin family protein 0.0189 0.0827 0.3476
Onchocerca volvulus Matrix metalloproteinase homolog 0.0418 0.2046 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1916 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0058 0.0136 0.3227
Plasmodium falciparum glutathione reductase 0.0098 0.0348 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0224 0.1016 0.1416
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.054 0.2694 0.2689
Trypanosoma brucei unspecified product 0.004 0.004 0.0823
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0195 0.0819
Brugia malayi ImpB/MucB/SamB family protein 0.0058 0.0136 0.0571
Schistosoma mansoni terminal deoxycytidyl transferase 0.0058 0.0136 0.0394
Echinococcus granulosus dna polymerase kappa 0.0058 0.0136 0.0392
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0024 0.1361
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0224 0.1016 0.1416
Trypanosoma brucei DNA polymerase IV, putative 0.0058 0.0136 0.3227
Loa Loa (eye worm) thioredoxin reductase 0.0098 0.0348 0.1461
Leishmania major trypanothione reductase 0.0098 0.0348 0.8521
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0249 0.1148 0.0217
Giardia lamblia DINP protein human, muc B family 0.0058 0.0136 0.4378
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0034 0.0007 0.0019
Plasmodium vivax glutathione reductase, putative 0.0098 0.0348 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0038 0.0025 0.1435
Trichomonas vaginalis pc-MYB2, putative 0.0037 0.0024 0.1361
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0366 0.1537
Brugia malayi hypothetical protein 0.0049 0.0087 0.0366
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0181 0.0762
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.009 0.0302 0.0874
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0181 0.0526
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0448 0.2204 0.6386
Brugia malayi Matrixin family protein 0.0456 0.2247 0.9441
Brugia malayi Matrixin family protein 0.0189 0.0827 0.3476
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0065 0.0186
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0686 0.3466 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.004 0.0823
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0079 0.0244 0.1024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0065 0.0187
Loa Loa (eye worm) hypothetical protein 0.0189 0.0827 0.3476
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0034 0.0007 0.002
Echinococcus granulosus tar DNA binding protein 0.0067 0.0181 0.0523
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.009 0.0302 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.023 0.1045 0.4393
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0079 0.0244 0.0703
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.009 0.0302 0.087
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.054 0.2694 0.2689
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0065 0.0186
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Mycobacterium ulcerans DNA polymerase IV 0.0058 0.0136 0.0129
Brugia malayi hypothetical protein 0.0293 0.1381 0.5803
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0087 0.201
Loa Loa (eye worm) matrixin family protein 0.0456 0.2247 0.9441
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0065 0.0271
Mycobacterium tuberculosis Probable dehydrogenase 0.0224 0.1016 0.1416
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0024 0.1361
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Echinococcus multilocularis dna polymerase eta 0.0109 0.0407 0.1174
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0034 0.0007 0.0019
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0087 0.0299
Loa Loa (eye worm) MH2 domain-containing protein 0.0481 0.238 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Schistosoma mansoni hypothetical protein 0.0069 0.0195 0.0565
Loa Loa (eye worm) hypothetical protein 0.009 0.0302 0.1268
Leishmania major hypothetical protein, conserved 0.0049 0.0087 0.201
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0065 0.0187
Loa Loa (eye worm) hypothetical protein 0.0109 0.0407 0.1709
Entamoeba histolytica deoxycytidyl transferase, putative 0.0058 0.0136 0.5834
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0181 0.0526
Trypanosoma cruzi trypanothione reductase, putative 0.0098 0.0348 0.8521
Loa Loa (eye worm) hypothetical protein 0.0189 0.0827 0.3476
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0058 0.0136 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Trichomonas vaginalis MYB3r3, putative 0.0037 0.0024 0.1361
Echinococcus granulosus dna polymerase eta 0.0109 0.0407 0.1174
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0058 0.0136 0.0392
Entamoeba histolytica hypothetical protein 0.0073 0.0215 1
Trichomonas vaginalis C-MYB, putative 0.0037 0.0024 0.1361
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0058 0.0136 0.3227
Mycobacterium leprae PROBABLE HYDROLASE 0.023 0.1045 0.0048
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0065 0.0186
Plasmodium vivax thioredoxin reductase, putative 0.0098 0.0348 1
Leishmania major DNA polymerase eta, putative 0.0069 0.0193 0.4658
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0079 0.0244 0.0703
Trypanosoma brucei unspecified product 0.0058 0.0136 0.3227
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0098 0.0348 0.0478
Leishmania major DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Trypanosoma cruzi DNA polymerase eta, putative 0.0109 0.0407 1
Brugia malayi ImpB/MucB/SamB family protein 0.0109 0.0407 0.1709
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0024 0.1361
Trichomonas vaginalis C-MYB, putative 0.0037 0.0024 0.1361
Loa Loa (eye worm) hypothetical protein 0.0049 0.0087 0.0366
Entamoeba histolytica hypothetical protein 0.0073 0.0215 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0224 0.1016 0.1416
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0079 0.0244 0.1024
Schistosoma mansoni hypothetical protein 0.0267 0.1245 0.3609
Trypanosoma cruzi DNA polymerase eta, putative 0.0069 0.0193 0.4658
Schistosoma mansoni hypothetical protein 0.0683 0.3451 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1916 1 1
Schistosoma mansoni hypothetical protein 0.0683 0.3451 1
Schistosoma mansoni hypothetical protein 0.0073 0.0215 0.0624
Loa Loa (eye worm) hypothetical protein 0.023 0.1045 0.4393
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0024 0.1361
Loa Loa (eye worm) hypothetical protein 0.0069 0.0195 0.0819
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0065 0.0186
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0058 0.0136 0.0392
Mycobacterium ulcerans DNA polymerase IV 0.0058 0.0136 0.0129
Trichomonas vaginalis MYB72, putative 0.0037 0.0024 0.1361
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.023 0.1045 0.1458
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.054 0.2694 0.2744
Trypanosoma brucei unspecified product 0.004 0.004 0.0823
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0181 0.0526
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.0215 0.0622
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0249 0.1148 0.1602
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.004 0.0823
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0189 0.0827 0.2397
Trypanosoma brucei trypanothione reductase 0.0098 0.0348 0.8521
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0069 0.0193 0.0693
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1916 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0058 0.0136 0.0181
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.009 0.0302 0.087
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Brugia malayi hypothetical protein 0.0073 0.0215 0.0905
Mycobacterium tuberculosis Conserved hypothetical protein 0.0058 0.0136 0.0181
Trichomonas vaginalis pc-MYB2, putative 0.0037 0.0024 0.1361
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0024 0.1361
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.0215 0.0622
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0224 0.1016 0.1416
Echinococcus multilocularis thioredoxin glutathione reductase 0.0098 0.0348 0.1003
Loa Loa (eye worm) hypothetical protein 0.0293 0.1381 0.5803
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Trypanosoma brucei DNA polymerase eta, putative 0.0109 0.0407 1
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0038 0.0025 0.0069
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0065 0.0187
Brugia malayi Hemopexin family protein 0.0267 0.1245 0.5234
Brugia malayi Thioredoxin reductase 0.0098 0.0348 0.1461
Brugia malayi Matrixin family protein 0.0189 0.0827 0.3476
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0181 0.0526
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0249 0.1148 0.1602
Leishmania major DNA polymerase eta, putative 0.0109 0.0407 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0058 0.0136 0.0394
Loa Loa (eye worm) hypothetical protein 0.0189 0.0827 0.3476
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.0215 0.0624
Toxoplasma gondii thioredoxin reductase 0.0098 0.0348 0.1268
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.054 0.2694 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0181 0.0523
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0366 0.1537
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.0087 0.2359
Plasmodium falciparum thioredoxin reductase 0.0098 0.0348 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0087 0.2359
Entamoeba histolytica hypothetical protein 0.0073 0.0215 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0058 0.0136 1
Brugia malayi Matrixin family protein 0.0189 0.0827 0.3476
Loa Loa (eye worm) matrixin family protein 0.0418 0.2046 0.8599
Onchocerca volvulus 0.0267 0.1245 0.3431
Loa Loa (eye worm) hypothetical protein 0.0102 0.0366 0.1537
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.1376 0.7132 1
Loa Loa (eye worm) transcription factor SMAD2 0.0481 0.238 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.009 0.0302 0.087
Schistosoma mansoni DNA polymerase eta 0.0109 0.0407 0.1179
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0136 0.3227
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0087 0.201
Entamoeba histolytica hypothetical protein 0.0073 0.0215 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0366 0.1537
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0087 0.201
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0181 0.0762
Echinococcus multilocularis geminin 0.0683 0.3451 0.9956
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.1376 0.7132 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0686 0.3466 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0087 0.2359
Echinococcus multilocularis dna polymerase kappa 0.0058 0.0136 0.0392
Loa Loa (eye worm) RNA binding protein 0.0067 0.0181 0.0762

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 200 ug ml-1 In vitro antibacterial activity against Serpulina (Treponema) hyodysenteriae ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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