Detailed information for compound 1178758

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2384.53 | Formula: C113H158N14O42
  • H donors: 29 H acceptors: 21 LogP: -12.06 Rotable bonds: 57
    Rule of 5 violations (Lipinski): 4
  • SMILES: N[C@H](CC(=O)NC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CNC(=O)[C@H](COCc4ccccc4)N)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CNC(=O)[C@H](COCc4ccccc4)N)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CNC(=O)[C@H](COCc4ccccc4)N)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CNC([C@H](COCc1ccccc1)N)O)[C@H](O)[C@H]4O)CNC(=O)[C@H](COCc1ccccc1)N)[C@H](O)[C@H]3O)CNC(=O)[C@H](COCc1ccccc1)N)COCc1ccccc1
  • InChi: 1S/C113H158N14O42/c114-65(51-149-44-58-22-8-1-9-23-58)36-79(128)121-37-72-94-80(129)87(136)107(156-72)164-95-73(38-122-101(143)66(115)52-150-45-59-24-10-2-11-25-59)158-109(89(138)82(95)131)166-97-75(40-124-103(145)68(117)54-152-47-61-28-14-4-15-29-61)160-111(91(140)84(97)133)168-99-77(42-126-105(147)70(119)56-154-49-63-32-18-6-19-33-63)162-113(93(142)86(99)135)169-100-78(43-127-106(148)71(120)57-155-50-64-34-20-7-21-35-64)161-112(92(141)85(100)134)167-98-76(41-125-104(146)69(118)55-153-48-62-30-16-5-17-31-62)159-110(90(139)83(98)132)165-96-74(157-108(163-94)88(137)81(96)130)39-123-102(144)67(116)53-151-46-60-26-12-3-13-27-60/h1-35,65-78,80-100,102,107-113,123,129-142,144H,36-57,114-120H2,(H,121,128)(H,122,143)(H,124,145)(H,125,146)(H,126,147)(H,127,148)/t65-,66+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76-,77-,78-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102?,107-,108-,109-,110-,111-,112-,113-/m1/s1
  • InChiKey: VTFAMDDYPDCTJF-QWLDSYTNSA-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
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0133 0.2077 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0415 0.0509
Mycobacterium tuberculosis Conserved protein 0.008 0.0946 0.0416
Mycobacterium tuberculosis Conserved protein 0.008 0.0946 0.0416
Brugia malayi hypothetical protein 0.0334 0.6317 0.8602
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0093 0.123 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0133 0.2077 1
Onchocerca volvulus 0.008 0.0946 0.1125
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.008 0.0946 0.0416
Schistosoma mansoni peptidase Clp (S14 family) 0.0093 0.123 0.2303
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0093 0.123 1
Brugia malayi beta-lactamase family protein 0.008 0.0946 0.1288
Mycobacterium leprae Probable lipase LipE 0.008 0.0946 0.5801
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0093 0.123 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.008 0.0946 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0133 0.2077 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0415 0.0777
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0133 0.2077 1
Onchocerca volvulus 0.0334 0.6317 1
Echinococcus granulosus peptidase Clp S14 family 0.0061 0.0553 0.0981
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0093 0.123 1
Echinococcus granulosus beta LACTamase domain containing family member 0.008 0.0946 0.2317
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0415 0.0509
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0415 0.0565
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0093 0.123 1
Brugia malayi beta-lactamase family protein 0.008 0.0946 0.1288
Trypanosoma brucei calpain-like protein, putative 0.0133 0.2077 1
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0265 0.0496
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0093 0.123 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.0403 0.0755
Mycobacterium tuberculosis Conserved protein 0.008 0.0946 0.0416
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.0403 0.0471
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0093 0.123 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.0946 0.1288
Loa Loa (eye worm) hypothetical protein 0.008 0.0946 0.1288
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0133 0.2077 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.008 0.0946 0.1771
Brugia malayi Probable ClpP-like protease 0.0093 0.123 0.1675
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.034 0.0463
Onchocerca volvulus 0.008 0.0946 0.1125
Brugia malayi beta-lactamase 0.008 0.0946 0.1288
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0093 0.123 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0415 0.0565
Trichomonas vaginalis penicillin-binding protein, putative 0.008 0.0946 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.0946 0.1288
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.0403 0.0471
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0133 0.2077 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0133 0.2077 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.0403 0.0549
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0415 0.0777
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.008 0.0946 0.1288
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.0403 0.0471
Trypanosoma brucei calpain, putative 0.0133 0.2077 1
Loa Loa (eye worm) MBCTL1 0.0054 0.0403 0.0549
Mycobacterium tuberculosis Probable lipase LipE 0.008 0.0946 0.0416
Loa Loa (eye worm) beta-lactamase 0.008 0.0946 0.1288
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0093 0.123 0.3284
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0415 0.0777
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0133 0.2077 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0946 0.1288
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0265 0.0361
Loa Loa (eye worm) hypothetical protein 0.0054 0.0403 0.0549
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0186 0.3204 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.0403 0.0471
Trypanosoma brucei hypothetical protein 0.0133 0.2077 1
Schistosoma mansoni hypothetical protein 0.0288 0.534 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0415 0.0509
Brugia malayi tumor suppressor. 0.0382 0.7344 1
Trichomonas vaginalis D-aminoacylase, putative 0.008 0.0946 0.5
Trichomonas vaginalis esterase, putative 0.008 0.0946 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.008 0.0946 0.0416
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.034 0.0463
Loa Loa (eye worm) hypothetical protein 0.0334 0.6317 0.8602
Mycobacterium tuberculosis Probable hydrolase 0.008 0.0946 0.0416
Loa Loa (eye worm) hypothetical protein 0.0093 0.123 0.1675
Loa Loa (eye worm) tumor suppressor 0.0382 0.7344 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.008 0.0946 0.1771
Mycobacterium leprae conserved hypothetical protein 0.008 0.0946 0.5801
Trichomonas vaginalis penicillin-binding protein, putative 0.008 0.0946 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.008 0.0946 0.0416
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0133 0.2077 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0093 0.123 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0133 0.2077 1
Onchocerca volvulus 0.008 0.0946 0.1125
Echinococcus multilocularis beta LACTamase domain containing family member 0.008 0.0946 0.2317
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0093 0.123 1
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0265 0.0496
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0093 0.123 0.3284
Mycobacterium tuberculosis Probable esterase LipL 0.008 0.0946 0.0416
Echinococcus multilocularis peptidase Clp (S14 family) 0.0061 0.0553 0.0981
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0415 0.0509
Brugia malayi mbt repeat family protein 0.0047 0.0265 0.0361
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0186 0.3204 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0093 0.123 1
Trichomonas vaginalis D-aminoacylase, putative 0.008 0.0946 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0265 0.0361
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0133 0.2077 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.034 0.0463
Mycobacterium tuberculosis Probable conserved lipoprotein 0.008 0.0946 0.0416
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0133 0.2077 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0265 0.0496
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0133 0.2077 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0946 0.1288
Loa Loa (eye worm) hypothetical protein 0.008 0.0946 0.1288
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.008 0.0946 0.1288
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0133 0.2077 1
Brugia malayi mbt repeat family protein 0.0047 0.0265 0.0361
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0133 0.2077 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.034 0.0463

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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