TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1459.81 | Formula: C74H118N14O16
H donors: 14 H acceptors: 15 LogP: 6.74 Rotable bonds: 39
Rule of 5 violations (Lipinski): 4
SMILES: NCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](CC)C)C(C)C)Cc1ccccc1)C(C)C)[C@@H](CC)C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](C(C)C)NC(=O)/C=C/C=C/C
InChi: 1S/C74H118N14O16/c1-19-23-25-34-52(90)79-53(38(5)6)67(96)86-60(45(17)89)71(100)81-55(40(9)10)68(97)82-56(41(11)12)73(102)88-36-29-33-51(88)65(94)77-49(32-28-35-75)63(92)84-58(43(15)20-2)70(99)87-61-46(18)104-74(103)57(42(13)14)83-62(91)48(22-4)76-64(93)50(37-47-30-26-24-27-31-47)78-66(95)54(39(7)8)80-69(98)59(44(16)21-3)85-72(61)101/h19,22-27,30-31,34,38-46,49-51,53-61,89H,20-21,28-29,32-33,35-37,75H2,1-18H3,(H,76,93)(H,77,94)(H,78,95)(H,79,90)(H,80,98)(H,81,100)(H,82,97)(H,83,91)(H,84,92)(H,85,101)(H,86,96)(H,87,99)/b23-19+,34-25+,48-22-/t43-,44-,45-,46+,49+,50+,51-,53-,54-,55+,56-,57+,58-,59-,60+,61-/m1/s1
InChiKey: LFQNHOUYMZBDFE-FNLFOPNCSA-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
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0341	0.1274
Loa Loa (eye worm)	beta-lactamase	0.0073	0.0341	0.1274
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.0341	0.5
Brugia malayi	MH2 domain containing protein	0.0372	0.2557	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.014	0.0841	0.0841
Schistosoma mansoni	microtubule-associated protein tau	0.068	0.4838	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0073	0.0341	0.0341
Schistosoma mansoni	lamin	0.0054	0.0203	0.0419
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.0341	1
Brugia malayi	beta-lactamase family protein	0.0073	0.0341	0.1274
Schistosoma mansoni	hypothetical protein	0.0033	0.0049	0.0102
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0049	0.0049
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0049	0.0125
Schistosoma mansoni	hypothetical protein	0.0033	0.0049	0.0102
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.0341	0.5
Mycobacterium tuberculosis	Conserved protein	0.0073	0.0341	0.1054
Onchocerca volvulus		0.0073	0.0341	0.1264
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.058	0.2213
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0464	0.3236	1
Mycobacterium ulcerans	beta-lactamase	0.0073	0.0341	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0073	0.0341	0.1274
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0334	0.1246
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0073	0.0341	1
Echinococcus granulosus	lamin	0.0054	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0202	0.1296	0.5036
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0073	0.0341	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0341	0.1274
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0196	0.0701
Loa Loa (eye worm)	hypothetical protein	0.0105	0.058	0.2213
Echinococcus multilocularis	lamin	0.0054	0.0203	0.0203
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0049	0.0049
Trichomonas vaginalis	esterase, putative	0.0073	0.0341	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0372	0.2557	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.0341	0.0705
Mycobacterium tuberculosis	Probable lipase LipE	0.0073	0.0341	0.1054
Schistosoma mansoni	lamin	0.0054	0.0203	0.0419
Mycobacterium tuberculosis	Probable esterase LipL	0.0073	0.0341	0.1054
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0049	0.0049
Toxoplasma gondii	ABC1 family protein	0.0073	0.0341	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.0341	1
Leishmania major	hypothetical protein, conserved	0.0073	0.0341	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.058	0.2213
Schistosoma mansoni	thyroid hormone receptor	0.014	0.0841	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0341	0.1274
Mycobacterium ulcerans	esterase/lipase LipP	0.0073	0.0341	1
Echinococcus multilocularis	microtubule associated protein 2	0.068	0.4838	0.4838
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0049	0.0125
Onchocerca volvulus		0.0073	0.0341	0.1264
Echinococcus multilocularis	lamin dm0	0.0054	0.0203	0.0203
Brugia malayi	beta-lactamase family protein	0.0073	0.0341	0.1274
Schistosoma mansoni	hypothetical protein	0.0033	0.0049	0.0102
Onchocerca volvulus		0.0202	0.1296	1
Trypanosoma brucei	hypothetical protein, conserved	0.0073	0.0341	0.5
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.013	0.0764	0.0764
Brugia malayi	beta-lactamase	0.0073	0.0341	0.1274
Loa Loa (eye worm)	intermediate filament protein	0.0054	0.0203	0.073
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.0341	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0203	0.073
Mycobacterium ulcerans	lipase LipD	0.0073	0.0341	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.058	0.2213
Echinococcus granulosus	lamin dm0	0.0054	0.0203	0.0203
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.0341	0.0705
Schistosoma mansoni	hypothetical protein	0.0033	0.0049	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0341	0.1274
Schistosoma mansoni	hypothetical protein	0.013	0.0764	0.1579
Mycobacterium tuberculosis	Probable lipase LipD	0.0073	0.0341	0.1054
Echinococcus granulosus	GPCR family 2	0.0033	0.0049	0.0049
Mycobacterium leprae	Probable lipase LipE	0.0073	0.0341	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0049	0.0125
Echinococcus multilocularis	musashi	0.0054	0.0203	0.0203
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0073	0.0341	0.1054
Schistosoma mansoni	cellular tumor antigen P53	0.0202	0.1296	0.2679
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0341	0.1274
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0341	0.1274
Echinococcus granulosus	intermediate filament protein	0.0054	0.0203	0.0203
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0049	0.0049
Brugia malayi	intermediate filament protein	0.0054	0.0203	0.073
Onchocerca volvulus		0.0073	0.0341	0.1264
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0073	0.0341	0.1054
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0049	0.0125
Loa Loa (eye worm)	transcription factor SMAD2	0.0372	0.2557	1
Mycobacterium tuberculosis	Probable hydrolase	0.0073	0.0341	0.1054
Echinococcus granulosus	microtubule associated protein 2	0.068	0.4838	0.4838
Mycobacterium leprae	conserved hypothetical protein	0.0073	0.0341	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0054	0.0203	0.073
Plasmodium vivax	hypothetical protein, conserved	0.0073	0.0341	0.5
Schistosoma mansoni	intermediate filament proteins	0.0054	0.0203	0.0419
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.013	0.0764	0.0764
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0334	0.1246
Mycobacterium tuberculosis	Conserved protein	0.0073	0.0341	0.1054
Brugia malayi	Intermediate filament tail domain containing protein	0.0054	0.0203	0.073
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0073	0.0341	0.1274
Schistosoma mansoni	hypothetical protein	0.0072	0.0334	0.0691
Schistosoma mansoni	thyroid hormone receptor	0.014	0.0841	0.1738
Mycobacterium ulcerans	hypothetical protein	0.0073	0.0341	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.0341	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.0341	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0073	0.0341	0.1054
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0049	0.0049
Mycobacterium tuberculosis	Conserved protein	0.0073	0.0341	0.1054

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 3.43 10'-6M	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	ChEMBL.	18672864
Activity (functional)	= 6.85 10'-6M	Cytotoxicity against human SK-MEL-28 cells after 48 hrs by SRB assay	ChEMBL.	18672864
Activity (functional)	= 6.85 10'-6M	Cytotoxicity against human DU145 cells after 48 hrs by SRB assay	ChEMBL.	18672864
Activity (functional)	= 6.85 10'-7M	Cytotoxicity against human HT29 cells after 48 hrs by SRB assay	ChEMBL.	18672864

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: CHEMBL503242

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1182538