TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 905.941 | Formula: C49H51N3O14
H donors: 4 H acceptors: 10 LogP: 3.49 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H](C(c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)n1ccnc1
InChi: 1S/C49H51N3O14/c1-27-32(64-44(59)37(55)36(29-15-9-6-10-16-29)51-42(57)30-17-11-7-12-18-30)24-49(61)41(65-43(58)31-19-13-8-14-20-31)39-47(5,40(56)38(63-28(2)53)35(27)46(49,3)4)33(54)23-34-48(39,25-62-34)66-45(60)52-22-21-50-26-52/h6-22,26,32-34,36-39,41,54-55,61H,23-25H2,1-5H3,(H,51,57)/t32-,33-,34+,36?,37+,38+,39?,41-,47+,48-,49+/m0/s1
InChiKey: ZDIABXXCKJGOLS-PINALNPVSA-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
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0224	0.2445	0.6042
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0224	0.2445	0.6042
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0097	0.0933	0.0933
Trichomonas vaginalis	conserved hypothetical protein	0.059	0.6779	1
Schistosoma mansoni	hypothetical protein	0.0862	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0305	0.3402	0.8407
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0795	0.9205	0.9205
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0097	0.0933	0.0933
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0258	0.2848	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0083	0.0282
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0933	0.2306
Trypanosoma brucei	Enriched in surface-labeled proteome protein 12	0.0103	0.1007	0.4082
Schistosoma mansoni	hypothetical protein	0.0097	0.0933	0.0933
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0224	0.2445	0.2445
Schistosoma mansoni	hypothetical protein	0.0097	0.0933	0.0933
Echinococcus multilocularis	geminin	0.0862	1	1
Schistosoma mansoni	hypothetical protein	0.0097	0.0933	0.0933
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0224	0.2445	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0258	0.2848	0.4189
Brugia malayi	TAR-binding protein	0.0335	0.376	0.9291
Schistosoma mansoni	tar DNA-binding protein	0.0335	0.376	0.376
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0224	0.2445	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0097	0.0933	0.2306
Loa Loa (eye worm)	TAR-binding protein	0.0335	0.376	0.9291
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0224	0.2445	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0258	0.2848	1
Schistosoma mansoni	hypothetical protein	0.004	0.0265	0.0265
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0015	0.0015
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0097	0.0933	0.2306
Brugia malayi	N-terminal motif family protein	0.036	0.4047	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0015	0.0036
Echinococcus granulosus	GPCR family 2	0.0097	0.0933	0.0933
Loa Loa (eye worm)	MH2 domain-containing protein	0.0234	0.2561	0.6327
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0305	0.3402	0.8407
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0103	0.1007	0.4082
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0015	0.0036
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0015	0.0015
Brugia malayi	RNA binding protein	0.0335	0.376	0.9291
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0083	0.0205
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0224	0.2445	0.3593
Brugia malayi	RNA recognition motif domain containing protein	0.0335	0.376	0.9291
Loa Loa (eye worm)	hypothetical protein	0.0305	0.3402	0.8407
Echinococcus granulosus	dna polymerase eta	0.0019	0.0015	0.0015
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0224	0.2445	0.6042
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0224	0.2445	1
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0224	0.2445	0.6042
Schistosoma mansoni	tar DNA-binding protein	0.0335	0.376	0.376
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0015	0.0015
Brugia malayi	hypothetical protein	0.0025	0.0083	0.0205
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0015	0.0015
Schistosoma mansoni	tar DNA-binding protein	0.0335	0.376	0.376
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0015	0.0015
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0258	0.2848	0.4189
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0258	0.2848	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0097	0.0933	0.0933
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0224	0.2445	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0015	0.0015
Loa Loa (eye worm)	transcription factor SMAD2	0.0234	0.2561	0.6327
Loa Loa (eye worm)	hypothetical protein	0.036	0.4047	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0265	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0015	0.0036
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0015	0.0015
Entamoeba histolytica	hypothetical protein	0.004	0.0265	0.0884
Echinococcus multilocularis	GPCR, family 2	0.0097	0.0933	0.0933
Loa Loa (eye worm)	RNA binding protein	0.0335	0.376	0.9291
Trichomonas vaginalis	Sialidase-1 precursor, putative	0.059	0.6779	1
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0258	0.2848	0.8742
Schistosoma mansoni	hypothetical protein	0.0097	0.0933	0.0933
Entamoeba histolytica	hypothetical protein	0.004	0.0265	0.0884
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0224	0.2445	0.2445
Trypanosoma brucei	hypothetical protein, conserved	0.0103	0.1007	0.4082
Entamoeba histolytica	hypothetical protein	0.004	0.0265	0.0884
Schistosoma mansoni	tar DNA-binding protein	0.0335	0.376	0.376
Loa Loa (eye worm)	hypothetical protein	0.0209	0.2259	0.5583
Schistosoma mansoni	tar DNA-binding protein	0.0335	0.376	0.376
Onchocerca volvulus		0.0258	0.2848	0.7037
Schistosoma mansoni	hypothetical protein	0.0862	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0103	0.1007	0.4082
Mycobacterium tuberculosis	Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase)	0.0293	0.3256	1
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0103	0.1007	0.4082
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0258	0.2848	0.4189
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0305	0.3402	0.8407
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0224	0.2445	0.8579
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0103	0.1007	0.4082
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0258	0.2848	0.4189
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0097	0.0933	0.0933
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0258	0.2848	0.4189
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0335	0.376	0.9291
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0224	0.2445	0.2445
Brugia malayi	MH2 domain containing protein	0.0234	0.2561	0.6327
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0103	0.1007	0.4082
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0083	0.0282
Brugia malayi	latrophilin 2 splice variant baaae	0.0209	0.2259	0.5583
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0224	0.2445	0.3593
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0083	0.034
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0258	0.2848	0.7037
Entamoeba histolytica	hypothetical protein	0.004	0.0265	0.0884
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0224	0.2445	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0265	0.0265
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.036	0.4047	1
Echinococcus granulosus	tar DNA binding protein	0.0335	0.376	0.376
Brugia malayi	hypothetical protein	0.004	0.0265	0.0655
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0015	0.0015
Brugia malayi	Latrophilin receptor protein 2	0.0097	0.0933	0.2306
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0224	0.2445	1
Schistosoma mansoni	hypothetical protein	0.0209	0.2259	0.2259
Echinococcus multilocularis	tar DNA binding protein	0.0335	0.376	0.376
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0015	0.0036
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0258	0.2848	0.7037
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0265	0.0265
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0258	0.2848	0.4189
Leishmania major	hypothetical protein, conserved	0.0025	0.0083	0.0282
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0083	0.0282
Trypanosoma cruzi	Enriched in surface-labeled proteome protein 12	0.0103	0.1007	0.4082
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0258	0.2848	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 251 nM	In vitro cytotoxicity determined against HCT-116 cell line as the ratio of IC50 to that of paclitaxel	ChEMBL.	No reference
IC50 (ADMET)	= 251 nM	In vitro cytotoxicity determined against HCT-116 cell line as the ratio of IC50 to that of paclitaxel	ChEMBL.	No reference
IC50 (ADMET)	= 803 nM	In vitro cytotoxicity was determined by inhibition against HCT-116 cell line proliferation after 72 hours of incubation	ChEMBL.	No reference
IC50 (ADMET)	= 803 nM	In vitro cytotoxicity was determined by inhibition against HCT-116 cell line proliferation after 72 hours of incubation	ChEMBL.	No reference
Tubulin polymerization ratio (functional)	= 263	Potency relative to paclitaxel in a tubulin polymerization assay in HCT-116 cell line	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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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Detailed information for compound 152980