Detailed information for compound 1172828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 608.449 | Formula: C29H19Cl2N3O6S
  • H donors: 2 H acceptors: 7 LogP: 4.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc2c(c1)C(=O)[C@]1(C2=O)O[C@H]([C@H]([C@H]1C(=O)O)C(=O)Nc1ccc(cc1)c1nnsc1)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29-/m0/s1
  • InChiKey: KNRVCCXHLSHTFW-UITIVDIESA-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
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.018 0.0237 0.4546
Echinococcus granulosus leucyl tRNA synthetase 0.0083 0.0065 0.0447
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.005 0.0007 0.005
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.018 0.0237 0.1393
Schistosoma mansoni tyrosine kinase 0.057 0.0926 0.6327
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0297 0.0444 1
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.57 1 1
Echinococcus multilocularis geminin 0.0181 0.0239 0.163
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.005 0.0007 0.005
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0159 0.02 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0159 0.02 1
Onchocerca volvulus 0.0113 0.0119 0.0494
Echinococcus granulosus contactin 0.005 0.0007 0.005
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0031 0.0817
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0114 0.0119 0.0119
Brugia malayi glutathione reductase 0.005 0.0006 0.0028
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0031 0.0215
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Loa Loa (eye worm) hypothetical protein 0.005 0.0007 0.0032
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0114 0.0119 0.0119
Mycobacterium tuberculosis Hypothetical protein 0.0054 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.005 0.0007 0.0032
Schistosoma mansoni tyrosine kinase 0.0066 0.0035 0.0241
Brugia malayi Pre-SET motif family protein 0.0219 0.0306 0.1311
Onchocerca volvulus 0.0159 0.02 0.0856
Echinococcus multilocularis thymidylate synthase 0.0113 0.0119 0.081
Loa Loa (eye worm) hypothetical protein 0.0083 0.0065 0.028
Echinococcus granulosus sodium:glucose cotransporter 2 0.0873 0.1463 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Loa Loa (eye worm) TK/KIN16 protein kinase 0.1366 0.2334 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0054 0.0014 0.0369
Giardia lamblia Cysteinyl-tRNA synthetase 0.0083 0.0065 0.5
Trichomonas vaginalis set domain proteins, putative 0.0249 0.036 0.8212
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0006 0.0044
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0114 0.0119 0.0119
Echinococcus multilocularis solute carrier family 5 0.0873 0.1463 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0223 0.0313 0.2136
Brugia malayi Immunoglobulin I-set domain containing protein 0.1366 0.2334 1
Echinococcus multilocularis tyrosine protein kinase otk 0.005 0.0007 0.005
Schistosoma mansoni tyrosine kinase 0.057 0.0926 0.6327
Echinococcus multilocularis epidermal growth factor receptor 0.0585 0.0954 0.6517
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0297 0.0444 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0126 0.0142 0.0142
Onchocerca volvulus Tyrosine kinase homolog 0.1321 0.2256 1
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0083 0.0065 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.0006 0.0006
Brugia malayi Protein kinase domain containing protein 0.0746 0.1238 0.5304
Echinococcus granulosus roundabout 2 0.005 0.0007 0.005
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.005 0.0007 0.0032
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.02 1
Echinococcus multilocularis insulin receptor 0.0746 0.1238 0.8462
Echinococcus granulosus high affinity choline transporter 1 0.0223 0.0313 0.2136
Echinococcus granulosus sodium:myo inositol cotransporter 0.0873 0.1463 1
Schistosoma mansoni nephrin 0.005 0.0007 0.005
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0781 0.1301 0.1301
Brugia malayi hypothetical protein 0.0054 0.0014 0.0058
Schistosoma mansoni cell adhesion molecule 0.005 0.0007 0.005
Brugia malayi Prion-like- 0.005 0.0007 0.0032
Echinococcus multilocularis serotonin transporter 0.0159 0.02 0.1366
Echinococcus granulosus solute carrier family 5 0.0873 0.1463 1
Mycobacterium ulcerans thymidylate synthase 0.0113 0.0119 0.0119
Onchocerca volvulus 0.0223 0.0313 0.1358
Echinococcus multilocularis 0.0262 0.0381 0.2604
Echinococcus multilocularis contactin neuroglian septate junction protein 0.005 0.0007 0.005
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0132 0.0152 0.0152
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0746 0.1238 0.8462
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0083 0.0065 0.3044
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0031 0.0031
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0083 0.0065 0.3044
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0031 0.0215
Loa Loa (eye worm) hypothetical protein 0.0159 0.02 0.0856
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Echinococcus granulosus twitchin 0.0061 0.0026 0.0174
Schistosoma mansoni cell adhesion molecule 0.005 0.0007 0.005
Echinococcus granulosus roundabout 2 0.0089 0.0075 0.0515
Loa Loa (eye worm) hypothetical protein 0.005 0.0007 0.0032
Echinococcus multilocularis neuroglian 0.0061 0.0026 0.0174
Schistosoma mansoni tyrosine kinase 0.0746 0.1238 0.8462
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0873 0.1463 1
Echinococcus granulosus peroxidasin 0.005 0.0007 0.005
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0114 0.0119 0.0119
Echinococcus multilocularis neuroglian 0.005 0.0007 0.005
Schistosoma mansoni tyrosine kinase 0.0871 0.1458 0.9965
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0585 0.0954 0.6517
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Schistosoma mansoni high-affinity choline transporter 0.0223 0.0313 0.2136
Schistosoma mansoni glutaminase 0.0292 0.0435 0.2972
Echinococcus granulosus neuroglian 0.005 0.0007 0.005
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0031 0.1292
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0113 0.0119 0.081
Brugia malayi glutaminase DH11.1 0.0292 0.0435 0.1863
Schistosoma mansoni septate junction protein 0.005 0.0007 0.005
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.02 0.6326
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.57 1 1
Schistosoma mansoni hypothetical protein 0.0181 0.0239 0.163
Schistosoma mansoni hypothetical protein 0.0181 0.0239 0.163
Echinococcus granulosus tyrosine protein kinase otk 0.005 0.0007 0.005
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0083 0.0065 0.1926
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0126 0.0142 0.0142
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0031 0.0031
Schistosoma mansoni septate junction protein 0.005 0.0007 0.005
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0873 0.1463 1
Mycobacterium ulcerans glutaminase 0.0292 0.0435 0.0435
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.005 0.0007 0.005
Loa Loa (eye worm) norepinephrine transporter 0.0159 0.02 0.0856
Schistosoma mansoni tyrosine kinase 0.0746 0.1238 0.8462
Loa Loa (eye worm) glutaminase 2 0.0292 0.0435 0.1863
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0159 0.02 0.1366
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.005 0.0007 0.0032
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0113 0.0119 0.0119
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0746 0.1238 0.8462
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0031 0.0215
Echinococcus multilocularis roundabout 2 0.005 0.0007 0.005
Loa Loa (eye worm) hypothetical protein 0.0223 0.0313 0.1339
Loa Loa (eye worm) hypothetical protein 0.005 0.0007 0.0032
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.0306 0.1311
Echinococcus granulosus thymidylate synthase 0.0113 0.0119 0.081
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.005 0.0007 0.0032
Loa Loa (eye worm) hypothetical protein 0.0223 0.0313 0.1339
Echinococcus multilocularis peroxidasin 0.005 0.0007 0.005
Loa Loa (eye worm) hypothetical protein 0.005 0.0007 0.0032
Schistosoma mansoni tyrosine kinase 0.0585 0.0954 0.6517
Loa Loa (eye worm) hypothetical protein 0.0089 0.0075 0.0323
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0083 0.0065 0.0447
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0223 0.0313 0.2136
Echinococcus granulosus epidermal growth factor receptor 0.0871 0.1458 0.9965
Echinococcus granulosus insulin receptor 0.0746 0.1238 0.8462
Schistosoma mansoni nephrin 0.0061 0.0026 0.0174
Loa Loa (eye worm) hypothetical protein 0.005 0.0007 0.0032
Brugia malayi Sodium:solute symporter family protein 0.0223 0.0313 0.1339
Echinococcus multilocularis hemicentin 1 0.005 0.0007 0.005
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0083 0.0065 0.0447
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0083 0.0065 0.028
Loa Loa (eye worm) hypothetical protein 0.0295 0.044 0.1886
Echinococcus granulosus neuroglian 0.0061 0.0026 0.0174
Echinococcus multilocularis lachesin 0.005 0.0007 0.005
Loa Loa (eye worm) glutathione reductase 0.005 0.0006 0.0028
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0781 0.1301 0.1301
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0159 0.02 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.005 0.0007 0.005
Schistosoma mansoni roundabout 0.005 0.0007 0.005
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0223 0.0313 1
Schistosoma mansoni tyrosine kinase 0.057 0.0926 0.6327
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.018 0.0237 0.0237
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0083 0.0065 0.0447
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.005 0.0007 0.005
Brugia malayi Serotonin receptor 0.0469 0.0748 0.3204
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0781 0.1301 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0031 0.0215
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0083 0.0065 0.0065
Brugia malayi Thioredoxin reductase 0.005 0.0006 0.0028
Loa Loa (eye worm) hypothetical protein 0.0089 0.0075 0.0323
Schistosoma mansoni inositol transporter 0.0873 0.1463 1
Brugia malayi GH02984p 0.0223 0.0313 0.1339
Schistosoma mansoni cell adhesion molecule 0.0067 0.0036 0.0248
Schistosoma mansoni titin 0.005 0.0007 0.005
Onchocerca volvulus 0.1284 0.2189 0.9702
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0083 0.0065 0.123
Mycobacterium tuberculosis Probable dehydrogenase 0.0114 0.0119 0.0119
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Schistosoma mansoni inositol transporter 0.0873 0.1463 1
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.018 0.0237 0.535
Loa Loa (eye worm) solute carrier family 6 member 4 0.0159 0.02 0.0856
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.005 0.0007 0.005
Leishmania major cysteinyl-tRNA synthetase, putative 0.0083 0.0065 0.3044
Schistosoma mansoni cell adhesion molecule 0.005 0.0007 0.005
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0083 0.0065 0.3044
Echinococcus multilocularis hemicentin 1 0.005 0.0007 0.005
Brugia malayi Peroxidasin 0.005 0.0007 0.0032
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0067 0.0036 0.0248
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Echinococcus granulosus lachesin 0.005 0.0007 0.005
Brugia malayi thymidylate synthase 0.0113 0.0119 0.0508
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0132 0.0152 0.0152
Echinococcus granulosus sodium:glucose cotransporter 0.0873 0.1463 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.02 0.0856
Echinococcus multilocularis roundabout 2 0.0089 0.0075 0.0515
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0113 0.0119 0.0119
Loa Loa (eye worm) hypothetical protein 0.0067 0.0036 0.0156
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0114 0.0119 0.0119
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0006 0.0028
Chlamydia trachomatis cysteine--tRNA ligase 0.0083 0.0065 0.1474
Loa Loa (eye worm) thymidylate synthase 0.0113 0.0119 0.0508
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.005 0.0007 0.0032
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0006 0.0044
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0126 0.0142 0.0142
Echinococcus granulosus cysteinyl tRNA synthetase 0.0083 0.0065 0.0447
Trichomonas vaginalis glutaminase, putative 0.0292 0.0435 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.005 0.0007 0.005
Echinococcus multilocularis high affinity choline transporter 1 0.0223 0.0313 0.2136
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0159 0.02 1
Echinococcus granulosus epidermal growth factor receptor 0.0585 0.0954 0.6517
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0159 0.02 0.0856
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0031 0.0031
Loa Loa (eye worm) TK/EGFR protein kinase 0.0871 0.1458 0.6246
Onchocerca volvulus 0.0249 0.036 0.1566
Onchocerca volvulus 0.0083 0.0065 0.0258
Loa Loa (eye worm) glutaminase 0.0292 0.0435 0.1863
Plasmodium falciparum cysteine--tRNA ligase 0.0083 0.0065 0.3044
Plasmodium vivax cysteine--tRNA ligase, putative 0.0083 0.0065 0.3044
Echinococcus multilocularis roundabout 2 0.005 0.0007 0.005
Brugia malayi Furin-like cysteine rich region family protein 0.0871 0.1458 0.6246
Schistosoma mansoni tyrosine kinase 0.0585 0.0954 0.6517
Schistosoma mansoni sodium/solute symporter 0.0223 0.0313 0.2136
Loa Loa (eye worm) hypothetical protein 0.005 0.0007 0.0032
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.005 0.0007 0.0032
Brugia malayi Protein kinase domain containing protein 0.0311 0.0468 0.2005
Echinococcus granulosus serotonin transporter 0.0159 0.02 0.1366
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0007 0.0032
Echinococcus granulosus roundabout 2 0.005 0.0007 0.005
Echinococcus granulosus hemicentin 1 0.005 0.0007 0.005
Echinococcus multilocularis epidermal growth factor receptor 0.0871 0.1458 0.9965
Schistosoma mansoni neuroglian 0.005 0.0007 0.005
Mycobacterium tuberculosis Probable reductase 0.0114 0.0119 0.0119
Loa Loa (eye worm) serotonin transporter b 0.0159 0.02 0.0856
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0781 0.1301 0.1301
Treponema pallidum sodium- and chloride- dependent transporter 0.0159 0.02 0.3553
Loa Loa (eye worm) hypothetical protein 0.0159 0.02 0.0856
Echinococcus granulosus geminin 0.0181 0.0239 0.163
Plasmodium falciparum cysteine--tRNA ligase 0.0083 0.0065 0.3044
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0126 0.0142 0.0142
Loa Loa (eye worm) TK/INSR protein kinase 0.0746 0.1238 0.5304
Schistosoma mansoni sodium/chloride dependent transporter 0.0159 0.02 0.1366
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0083 0.0065 0.028

Activities

No activities found for this compound.

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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