Detailed information for compound 1687467

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1660.45 | Formula: C84H68Cl2N8O23S
  • H donors: 17 H acceptors: 18 LogP: 8.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](O[C@@H]2c3ccc(c(c3)Cl)Oc3cc4[C@H](C(=O)N[C@H]5C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(c2c2cc5ccc2O)O)NC(=O)[C@H]2NC(=O)[C@@H](Cc5ccc(Oc(c3O)c4)c(Cl)c5)NC(=O)[C@@H](c3cc(Oc4cc2cc(O)c4)c(O)cc3)n2cc3c(c2Sc2ccccc2)cc2c(c3)cccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
  • InChi: 1S/C84H68Cl2N8O23S/c1-35(96)87-69-74(104)73(103)63(34-95)116-84(69)117-75-41-14-18-59(53(86)26-41)115-62-29-43-28-61(72(62)102)114-58-17-11-36(19-52(58)85)20-54-76(105)89-66(78(107)91-67(43)79(108)90-65-39-12-15-55(99)50(25-39)64-51(31-46(98)32-57(64)101)68(83(111)112)92-80(109)70(75)93-77(65)106)42-22-45(97)30-47(23-42)113-60-27-40(13-16-56(60)100)71(81(110)88-54)94-33-44-21-37-7-5-6-8-38(37)24-49(44)82(94)118-48-9-3-2-4-10-48/h2-19,21-33,54,63,65-71,73-75,84,95,97-104H,20,34H2,1H3,(H,87,96)(H,88,110)(H,89,105)(H,90,108)(H,91,107)(H,92,109)(H,93,106)(H,111,112)/t54-,63-,65-,66+,67-,68+,69-,70+,71-,73-,74-,75-,84+/m1/s1
  • InChiKey: SDNSEXHOAREBMY-JCXQFAQYSA-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
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0068 0.3844
Schistosoma mansoni hypothetical protein 0.0176 0.1771 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0047 0.0165
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0014 0.0027 0.0027
Loa Loa (eye worm) aminopeptidase N 0.0014 0.0027 0.0095
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0134 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0047 0.0165
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0068 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0014 0.0027 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0014 0.0027 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0134 1
Echinococcus granulosus GPCR family 2 0.0016 0.0047 0.0165
Brugia malayi hypothetical protein 0.0014 0.0027 0.0095
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.0264
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0014 0.0027 0.0152
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0134 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0014 0.0027 0.0095
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.042 0.1487
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0095
Loa Loa (eye worm) hypothetical protein 0.0024 0.0134 0.0473
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0047 0.0047
Echinococcus granulosus survival motor neuron protein 1 0.0274 0.2827 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0014 0.0027 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0134 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0047 0.0165
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0014 0.0027 0.5
Onchocerca volvulus 0.0024 0.0134 0.2809
Trypanosoma cruzi aminopeptidase, putative 0.0014 0.0027 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0134 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0014 0.0027 0.0027
Mycobacterium ulcerans hypothetical protein 0.0024 0.0134 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0014 0.0027 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0247 0.0875
Brugia malayi hypothetical protein 0.0014 0.0027 0.0095
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0445 0.0445
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.0264
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0014 0.0027 0.5
Brugia malayi TATA binding protein associated factor 0.0014 0.0027 0.0095
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.042 0.1487
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.0264
Trypanosoma brucei aminopeptidase, putative 0.0014 0.0027 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0445 0.2513
Brugia malayi hypothetical protein 0.0274 0.2827 1
Brugia malayi Peptidase family M1 containing protein 0.0014 0.0027 0.0095
Echinococcus granulosus aminopeptidase N 0.0014 0.0027 0.0095
Schistosoma mansoni hypothetical protein 0.0035 0.0247 0.1397
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0014 0.0027 0.0095
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0014 0.0027 0.0027
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0014 0.0027 0.5
Onchocerca volvulus 0.0014 0.0027 0.0567
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0014 0.0027 0.0152
Echinococcus multilocularis geminin 0.0176 0.1771 0.1771
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0361 0.3756 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0047 0.0047
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0445 0.1574
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0134 1
Echinococcus multilocularis aminopeptidase N 0.0014 0.0027 0.0027
Echinococcus granulosus leukotriene A 4 hydrolase 0.0014 0.0027 0.0095
Schistosoma mansoni aminopeptidase A (M01 family) 0.0014 0.0027 0.0152
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0134 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0134 0.0473
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0095
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0068 0.011
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0047 0.0165
Echinococcus multilocularis survival motor neuron protein 1 0.0274 0.2827 0.2827
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0014 0.0027 0.0027
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0134 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0014 0.0027 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0361 0.3756 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0445 0.1574
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0134 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0134 0.0473
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0014 0.0027 0.0095
Onchocerca volvulus 0.0014 0.0027 0.0567
Loa Loa (eye worm) hypothetical protein 0.0018 0.0068 0.0241
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0247 0.0875
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0095
Echinococcus granulosus geminin 0.0176 0.1771 0.6265
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0134 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0134 0.0473
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0014 0.0027 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0134 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0476 0.1684
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0014 0.0027 0.0095
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0014 0.0027 0.0095
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0014 0.0027 0.0027
Onchocerca volvulus 0.0056 0.0476 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0236 0.2413 0.8537
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0014 0.0027 0.0095
Toxoplasma gondii aminopeptidase n, putative 0.0361 0.3756 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0445 0.2513
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0445 0.1574
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0014 0.0027 0.0095
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0134 1
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0068 0.011
Trypanosoma brucei Aminopeptidase M1, putative 0.0014 0.0027 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0068 0.0241
Loa Loa (eye worm) hypothetical protein 0.0274 0.2827 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.0047 0.0047
Schistosoma mansoni hypothetical protein 0.0176 0.1771 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0014 0.0027 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0445 0.0445
Brugia malayi Peptidase family M1 containing protein 0.0014 0.0027 0.0095
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0445 0.2513
Trypanosoma cruzi Aminopeptidase M1, putative 0.0014 0.0027 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.0264
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0014 0.0027 0.0152
Loa Loa (eye worm) hypothetical protein 0.0016 0.0047 0.0165
Schistosoma mansoni survival motor neuron protein 0.0056 0.0476 0.2688
Brugia malayi follicle stimulating hormone receptor 0.0236 0.2413 0.8537
Brugia malayi Peptidase family M1 containing protein 0.0014 0.0027 0.0095
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0134 0.0473
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0014 0.0027 0.0027
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0047 0.0165
Loa Loa (eye worm) peptidase family M1 containing protein 0.0014 0.0027 0.0095
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.042 0.1487
Loa Loa (eye worm) hypothetical protein 0.0018 0.0068 0.0241
Loa Loa (eye worm) hypothetical protein 0.0018 0.0068 0.0241
Onchocerca volvulus 0.0014 0.0027 0.0567
Loa Loa (eye worm) hypothetical protein 0.0024 0.0134 0.0473
Loa Loa (eye worm) hypothetical protein 0.0018 0.0068 0.0241
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0014 0.0027 0.0095
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0014 0.0027 0.0152
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0134 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0014 0.0027 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.042 0.1487
Toxoplasma gondii aminopeptidase N protein 0.0361 0.3756 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0134 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0068 0.139
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0445 0.1574
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0134 1
Toxoplasma gondii aminopeptidase N, putative 0.0361 0.3756 0.5
Schistosoma mansoni hypothetical protein 0.0056 0.0476 0.2688
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0134 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0014 0.0027 0.0027
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0134 1

Activities

Activity type Activity value Assay description Source Reference
MCC (ADMET) = 100 uM Toxicity in HEL cells assessed as induction of cell morphology changes ChEMBL. 23099097

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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