TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 905.067 | Formula: C46H60N6O11S
H donors: 7 H acceptors: 10 LogP: 0.18 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: OS(=O)(=O)O.N#CCCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2cc(c(c1)OC)[C@]1(C[C@@H]2CN(CCc4c1[nH]c1c4cccc1)C[C@](C2)(O)CC)C(=O)OC)CC3
InChi: 1S/C46H58N6O7.H2O4S/c1-6-42(56)24-28-25-45(41(55)59-5,36-30(14-20-51(26-28)27-42)29-12-8-9-13-33(29)49-36)32-22-31-34(23-35(32)58-4)50(3)38-44(31)16-21-52-19-10-15-43(7-2,37(44)52)39(53)46(38,57)40(54)48-18-11-17-47;1-5(2,3)4/h8-10,12-13,15,22-23,28,37-39,49,53,56-57H,6-7,11,14,16,18-21,24-27H2,1-5H3,(H,48,54);(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1
InChiKey: CSAJKLDPWSEFEP-JKDPCDLQSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	small ubiquitin-related modifier	0.0029	0.0095	0.1329
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0032	0.0147	0.0541
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0147	0.1768
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0129	0.1925	0.5622
Leishmania major	hypothetical protein, conserved	0.0055	0.0564	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0147	0.0367
Trichomonas vaginalis	penicillin-binding protein, putative	0.0032	0.0147	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0147	0.0367
Toxoplasma gondii	small ubiquitin family modifier, putative	0.0029	0.0095	0.1141
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0056	0.0584	0.2445
Mycobacterium leprae	conserved hypothetical protein	0.0032	0.0147	0.1768
Trypanosoma cruzi	hypothetical protein, conserved	0.0055	0.0564	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0069	0.0833	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0056	0.0584	0.0562
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0177	0.2813	0.2902
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0123	0.1811	0.5273
Loa Loa (eye worm)	hypothetical protein	0.0084	0.1093	0.3163
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0069	0.0833	1
Brugia malayi	hypothetical protein	0.021	0.3407	1
Brugia malayi	hypothetical protein	0.0084	0.1093	0.3163
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0177	0.2813	0.2848
Brugia malayi	jmjC domain containing protein	0.0056	0.0584	0.1658
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0032	0.0147	0.0541
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0129	0.1925	0.1907
Loa Loa (eye worm)	SMO-1 protein	0.0029	0.0095	0.0212
Echinococcus multilocularis	survival motor neuron protein 1	0.021	0.3407	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0043	0.0346	0.0954
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0147	0.0367
Schistosoma mansoni	ubiquitin-like protein sumo/smt3-related	0.0029	0.0095	0.0313
Plasmodium vivax	metacaspase 1, putative	0.0025	0.0023	0.0279
Leishmania major	hypothetical protein, conserved	0.0032	0.0147	0.2295
Echinococcus multilocularis	Small ubiquitin modifier 2	0.0029	0.0095	0.0212
Toxoplasma gondii	ABC1 family protein	0.0032	0.0147	0.1768
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0056	0.0584	0.1658
Schistosoma mansoni	survival motor neuron protein	0.0043	0.0346	0.1408
Echinococcus granulosus	beta LACTamase domain containing family member	0.0032	0.0147	0.0124
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0177	0.2813	0.8244
Trichomonas vaginalis	D-aminoacylase, putative	0.0032	0.0147	0.0129
Brugia malayi	latrophilin 2 splice variant baaae	0.003	0.0116	0.0274
Echinococcus multilocularis	lysine specific demethylase 5A	0.0056	0.0584	0.1658
Brugia malayi	jmjC domain containing protein	0.0056	0.0584	0.1658
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0177	0.2813	0.2902
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0069	0.0833	0.2395
Brugia malayi	beta-lactamase family protein	0.0032	0.0147	0.0367
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0069	0.0833	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0147	0.0367
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0147	0.0367
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0204	0.3302	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0032	0.0147	0.0367
Trypanosoma cruzi	small ubiquitin protein, putative	0.0029	0.0095	0.1329
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0069	0.0833	0.2574
Trypanosoma cruzi	small ubiquitin protein, putative	0.0029	0.0095	0.1329
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0177	0.2813	1
Onchocerca volvulus		0.0032	0.0147	0.0445
Plasmodium vivax	small ubiquitin-related modifier, putative	0.0029	0.0095	0.1141
Schistosoma mansoni	jumonji domain containing protein	0.0056	0.0584	0.2445
Loa Loa (eye worm)	hypothetical protein	0.0084	0.1093	0.3163
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0177	0.2813	0.2902
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0044	0.0372	0.1032
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0044	0.0372	0.1032
Echinococcus granulosus	peptidase Clp S14 family	0.0045	0.0395	0.0373
Schistosoma mansoni	hypothetical protein	0.003	0.0116	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0372	0.1032
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0032	0.0147	0.0367
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0069	0.0833	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0045	0.0395	0.4744
Echinococcus multilocularis	geminin	0.015	0.2317	0.6779
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0095	0.0075
Trichomonas vaginalis	pps1 dual specificty phosphatase, putative	0.055	0.9637	1
Onchocerca volvulus		0.0032	0.0147	0.0445
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0069	0.0833	0.2574
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0069	0.0833	0.0812
Brugia malayi	Ubiquitin-like protein SMT3	0.0029	0.0095	0.0212
Trypanosoma cruzi	hypothetical protein, conserved	0.0055	0.0564	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0032	0.0147	0.0367
Plasmodium falciparum	metacaspase 1	0.0025	0.0023	0.0279
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0069	0.0833	0.5
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0177	0.2813	1
Trypanosoma brucei	hypothetical protein, conserved	0.0032	0.0147	0.2295
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0056	0.0584	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0147	0.0367
Onchocerca volvulus		0.0177	0.2813	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0177	0.2813	0.8244
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0069	0.0833	1
Loa Loa (eye worm)	beta-lactamase	0.0032	0.0147	0.0367
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0129	0.1925	0.1907
Brugia malayi	beta-lactamase	0.0032	0.0147	0.0367
Brugia malayi	Probable ClpP-like protease	0.0069	0.0833	0.2395
Onchocerca volvulus		0.0043	0.0346	0.1158
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0045	0.0395	0.0786
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0129	0.1925	0.5622
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0069	0.0833	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0045	0.0395	0.11
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0129	0.1925	0.8292
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0045	0.0395	0.0786
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0055	0.0564	0.0563
Schistosoma mansoni	hypothetical protein	0.015	0.2317	1
Trichomonas vaginalis	esterase, putative	0.0032	0.0147	0.0129
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0055	0.0564	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0346	0.1408
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0177	0.2813	0.2902
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0147	0.2295
Onchocerca volvulus		0.0032	0.0147	0.0445
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0177	0.2813	0.2902
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0833	0.2395
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0129	0.1925	0.5622
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0025	0.0023	0.0279
Schistosoma mansoni	peptidase Clp (S14 family)	0.0069	0.0833	0.3532
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0177	0.2813	0.2902
Brugia malayi	beta-lactamase family protein	0.0032	0.0147	0.0367
Echinococcus granulosus	Small ubiquitin modifier 2	0.0029	0.0095	0.0072
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0056	0.0584	0.2445
Trichomonas vaginalis	D-aminoacylase, putative	0.0032	0.0147	0.0129
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0129	0.1925	0.5622
Trichomonas vaginalis	penicillin-binding protein, putative	0.0032	0.0147	0.0129
Trichomonas vaginalis	D-aminoacylase, putative	0.0032	0.0147	0.0129
Echinococcus granulosus	geminin	0.015	0.2317	0.2299
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0055	0.0564	0.0563
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0023	0.0279
Schistosoma mansoni	hypothetical protein	0.015	0.2317	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0147	0.2295
Mycobacterium leprae	Probable lipase LipE	0.0032	0.0147	0.1768
Schistosoma mansoni	eyes absent homolog	0.0084	0.1093	0.4665
Loa Loa (eye worm)	hypothetical protein	0.003	0.0116	0.0274
Plasmodium falciparum	metacaspase-like protein	0.0025	0.0023	0.0279
Loa Loa (eye worm)	jmjC domain-containing protein	0.0056	0.0584	0.1658
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0025	0.0023	0.0279
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0025	0.0023	0.0279
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0177	0.2813	0.2848
Leishmania major	small ubiquitin protein, putative	0.0029	0.0095	0.1329
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0044	0.0372	0.1032
Plasmodium falciparum	small ubiquitin-related modifier	0.0029	0.0095	0.1141
Entamoeba histolytica	dual specificity protein phosphatase, putative	0.055	0.9637	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0069	0.0833	1
Echinococcus granulosus	survival motor neuron protein 1	0.021	0.3407	0.3392
Loa Loa (eye worm)	hypothetical protein	0.021	0.3407	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0069	0.0833	0.5

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

ChEMBL: CHEMBL3229039

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.

Detailed information for compound 1864280