TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 922.217 | Formula: C49H84FN5O10
H donors: 5 H acceptors: 8 LogP: 11.59 Rotable bonds: 43
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCC)CCC(=O)OC[C@H]1O[C@H](C[C@@H]1F)n1cc(C)c(=O)[nH]c1=O
InChi: 1S/C49H84FN5O10/c1-4-6-8-10-12-14-16-18-20-22-24-29-42(56)51-33-27-26-28-40(48(61)62)53-47(60)39(52-43(57)30-25-23-21-19-17-15-13-11-9-7-5-2)31-32-45(58)64-36-41-38(50)34-44(65-41)55-35-37(3)46(59)54-49(55)63/h35,38-41,44H,4-34,36H2,1-3H3,(H,51,56)(H,52,57)(H,53,60)(H,61,62)(H,54,59,63)/t38-,39-,40-,41+,44+/m0/s1
InChiKey: PLNNNLPRMBZALW-USINLUODSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0033	0.0685	0.0826
Toxoplasma gondii	NADPH-glutathione reductase	0.0033	0.0685	0.258
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0037	0.0796	0.265
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0033	0.0685	0.2281
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0164	0.4778	0.4973
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0058	0.1457	0.2544
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0058	0.1457	0.4849
Trypanosoma brucei	trypanothione reductase	0.0096	0.2657	0.8843
Brugia malayi	glutathione reductase	0.0096	0.2657	0.5238
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0033	0.0685	0.2281
Trypanosoma brucei	protein kinase, putative	0.0058	0.1457	0.4849
Plasmodium falciparum	histone acetyltransferase GCN5	0.0044	0.1025	0.1722
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0107	0.3005	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0033	0.0685	0.2281
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0037	0.0796	0.265
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0159	0.4634	0.8097
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0244	0.729	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.022	0.6522	0.7034
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.3005	0.2993
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0331	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0033	0.0685	0.0519
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0331	1	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0075	0.198	0.3111
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0033	0.0685	0.0373
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.198	0.659
Leishmania major	DNA polymerase eta, putative	0.0022	0.0324	0.1079
Toxoplasma gondii	thioredoxin reductase	0.0096	0.2657	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0048	0.1151	0.1553
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0058	0.1457	0.2129
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.022	0.6522	0.8898
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.0324	0.1079
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0107	0.3005	0.277
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0112	0.0372
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0097	0.2675	0.4417
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.3005	0.277
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0033	0.0685	0.2281
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0075	0.198	0.1849
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.1457	0.1171
Giardia lamblia	Fructose-bisphosphate aldolase	0.0331	1	1
Trypanosoma brucei	unspecified product	0.0015	0.0112	0.0372
Mycobacterium tuberculosis	Probable oxidoreductase	0.0244	0.729	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0033	0.0685	0.0404
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0331	1	1
Loa Loa (eye worm)	acetyltransferase	0.0164	0.4778	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0075	0.198	0.3718
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0048	0.1151	0.0854
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0025	0.0408	0.0188
Schistosoma mansoni	hypothetical protein	0.0192	0.5646	0.5943
Echinococcus multilocularis	geminin	0.0192	0.5646	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0033	0.0685	0.2281
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0162	0.4701	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0033	0.0685	0.2281
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0025	0.0408	0.0188
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.1457	0.1171
Echinococcus multilocularis	transcription factor Dp 1	0.0043	0.0994	0.126
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.1457	0.1171
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.022	0.6522	0.8898
Trypanosoma cruzi	polo-like protein kinase, putative	0.0107	0.3005	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0033	0.0685	0.2281
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0033	0.0685	0.2281
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0162	0.4701	0.6283
Giardia lamblia	Histone acetyltransferase GCN5	0.0044	0.1025	0.0724
Schistosoma mansoni	rotamase	0.0038	0.0824	0.0558
Giardia lamblia	Kinase, PLK	0.0107	0.3005	0.277
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.022	0.6522	0.8898
Toxoplasma gondii	peptidylprolyl isomerase	0.0037	0.0796	0.2996
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0331	1	1
Trichomonas vaginalis	rotamase, putative	0.0038	0.0824	0.0517
Echinococcus granulosus	transcription factor Dp 1	0.0043	0.0994	0.126
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0033	0.0685	0.2281
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0038	0.0824	0.1122
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0033	0.0685	0.5
Trypanosoma brucei	unspecified product	0.0015	0.0112	0.0372
Trypanosoma brucei	polo-like protein kinase	0.0107	0.3005	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0048	0.1151	0.4331
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.3005	0.277
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0824	0.0517
Trypanosoma brucei	unspecified product	0.0022	0.0324	0.1079
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0164	0.4778	0.8368
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0324	0.1079
Trichomonas vaginalis	CAMK family protein kinase	0.0053	0.1314	0.1023
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0058	0.1457	0.5484
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0075	0.198	0.3718
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0075	0.198	0.3111
Plasmodium falciparum	glutathione reductase	0.0096	0.2657	1
Loa Loa (eye worm)	thioredoxin reductase	0.0096	0.2657	0.5238
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0033	0.0685	0.2281
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0033	0.0685	0.0826
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0033	0.0685	0.2281
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0033	0.0685	0.2281
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.0324	0.1079
Echinococcus multilocularis	expressed protein	0.0038	0.0824	0.0939
Entamoeba histolytica	acetyltransferase, GNAT family	0.0044	0.1025	0.0724
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.3005	0.277
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0038	0.0824	0.1122
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.3005	0.277
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0033	0.0685	0.2281
Schistosoma mansoni	hypothetical protein	0.0192	0.5646	0.5943
Echinococcus granulosus	geminin	0.0192	0.5646	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0324	0.1079
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0331	1	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0075	0.198	0.659
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0075	0.198	0.1711
Plasmodium falciparum	thioredoxin reductase	0.0096	0.2657	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0107	0.3005	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0033	0.0685	1
Trichomonas vaginalis	mercuric reductase, putative	0.0033	0.0685	0.0373
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0244	0.729	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0048	0.1151	0.4331
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0058	0.1457	0.4849
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0037	0.0796	0.265
Mycobacterium tuberculosis	Probable reductase	0.022	0.6522	0.8898
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0324	0.1079
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0033	0.0685	0.0679
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.3005	0.277
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0058	0.1457	0.4849
Treponema pallidum	fructose-bisphosphate aldolase	0.0331	1	1
Brugia malayi	Thioredoxin reductase	0.0096	0.2657	0.5238
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0331	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.022	0.6522	0.8898
Plasmodium vivax	glutathione reductase, putative	0.0096	0.2657	1
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.1457	0.1171
Echinococcus multilocularis	mitogen activated protein kinase	0.0058	0.1457	0.2129
Mycobacterium tuberculosis	Probable dehydrogenase	0.022	0.6522	0.8898
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0033	0.0685	0.0826
Schistosoma mansoni	kinase	0.0055	0.1358	0.1155
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0244	0.729	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0033	0.0685	0.258
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0112	0.0372
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0033	0.0685	0.2281
Trypanosoma cruzi	trypanothione reductase, putative	0.0096	0.2657	0.8843
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.3005	0.277
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Echinococcus granulosus	mitogen activated protein kinase 3	0.0058	0.1457	0.2129
Plasmodium vivax	thioredoxin reductase, putative	0.0096	0.2657	1
Echinococcus granulosus	expressed protein	0.0038	0.0824	0.0939
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Trichomonas vaginalis	CAMK family protein kinase	0.0053	0.1314	0.1023
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.198	0.659
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0033	0.0685	0.0679
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0033	0.0685	0.2281
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0048	0.1151	0.0854
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0324	0.1079
Trichomonas vaginalis	rotamase, putative	0.0037	0.0796	0.0488
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0096	0.2657	0.3349
Echinococcus granulosus	thioredoxin glutathione reductase	0.0097	0.2675	0.4417
Schistosoma mansoni	serine/threonine protein kinase	0.0058	0.1457	0.1265
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0048	0.1151	0.2361
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0033	0.0685	0.2281
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0107	0.3005	0.5036
Brugia malayi	MAP kinase sur-1	0.0058	0.1457	0.2544
Echinococcus granulosus	mitogen activated protein kinase	0.0058	0.1457	0.2129
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0037	0.0796	0.265
Trypanosoma cruzi	trypanothione reductase, putative	0.0033	0.0685	0.2281
Brugia malayi	serine/threonine-protein kinase plk-2	0.0107	0.3005	0.6019
Giardia lamblia	Kinase, CMGC MAPK	0.0058	0.1457	0.1171
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0107	0.3005	0.6019
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0331	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0331	1	1
Loa Loa (eye worm)	glutathione reductase	0.0096	0.2657	0.5238
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0107	0.3005	0.5
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0058	0.1457	0.4849
Leishmania major	trypanothione reductase	0.0096	0.2657	0.8843
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0107	0.3005	0.5036
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0058	0.1457	0.4849
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.198	0.659
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0058	0.1457	0.4849
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0112	0.0372
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0033	0.0685	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0324	0.1079
Trichomonas vaginalis	CAMK family protein kinase	0.0107	0.3005	0.277
Brugia malayi	acetyltransferase, GNAT family protein	0.0164	0.4778	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0033	0.0685	0.0811
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0037	0.0796	0.0488
Trichomonas vaginalis	glutathione reductase, putative	0.0033	0.0685	0.0373
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0331	1	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0058	0.1457	0.4849

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (ADMET)	> 108 uM	Cytotoxicity against human HeLa P4/R5 cells after 48 hrs by MTT assay	ChEMBL.	22352809

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: CHEMBL2035188

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 1670834