TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 901.223 | Formula: C57H76N2O7
H donors: 0 H acceptors: 5 LogP: 13.95 Rotable bonds: 29
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@@]1(OC(=O)CCCCCCCCC(=O)OCCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O
InChi: 1S/C57H76N2O7/c1-8-57(49-38-51-54-47(37-46-32-17-18-33-50(46)58-54)39-59(51)55(62)48(49)40-65-56(57)63)66-53(61)35-14-12-10-9-11-13-34-52(60)64-36-22-31-45(7)30-21-28-43(5)25-16-15-24-42(4)27-20-29-44(6)26-19-23-41(2)3/h17-18,23-25,29-30,32-33,37-38H,8-16,19-22,26-28,31,34-36,39-40H2,1-7H3/b42-24+,43-25+,44-29+,45-30+/t57-/m0/s1
InChiKey: NCKFPRDYSJQJDN-UUTUCBGJSA-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	dihydrolipoamide dehydrogenase	0.0021	0.0023	0.1656
Trypanosoma brucei	unspecified product	0.0019	0.0018	0.1246
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0021	0.0023	0.076
Echinococcus granulosus	flap endonuclease 1	0.0026	0.0037	0.1114
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0095	0.2903
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Trypanosoma brucei	DNA polymerase eta, putative	0.0045	0.0092	0.6545
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0026	0.0037	0.1602
Plasmodium falciparum	flap endonuclease 1	0.0026	0.0037	0.1189
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0023	0.0469
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.0053	0.2891
Schistosoma mansoni	flap endonuclease-1	0.0023	0.003	0.1074
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0026	0.0037	0.2649
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0021	0.0023	0.0469
Echinococcus granulosus	dna polymerase eta	0.0045	0.0092	0.3146
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Echinococcus granulosus	transcription factor eb	0.0107	0.0277	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0045	0.0092	0.6053
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0107	0.3299
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0021	0.0023	0.0469
Giardia lamblia	NADPH oxidoreductase, putative	0.0947	0.2746	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0021	0.0023	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0021	0.0023	0.0469
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0021	0.0023	0.0469
Giardia lamblia	NADPH oxidoreductase, putative	0.0947	0.2746	1
Entamoeba histolytica	hypothetical protein	0.0391	0.111	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0219	0.6982
Trypanosoma cruzi	trypanothione reductase, putative	0.0061	0.0141	1
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0391	0.111	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0018	0.034
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Leishmania major	DNA polymerase eta, putative	0.0031	0.0053	0.2891
Loa Loa (eye worm)	hypothetical protein	0.005	0.0107	0.3289
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Brugia malayi	ImpB/MucB/SamB family protein	0.0045	0.0092	0.2809
Leishmania major	DNA polymerase eta, putative	0.0045	0.0092	0.6053
Echinococcus granulosus	thioredoxin glutathione reductase	0.0061	0.0141	0.4949
Trichomonas vaginalis	glutathione reductase, putative	0.0021	0.0023	0.0006
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0391	0.111	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0095	0.4142
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0095	0.3252
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0021	0.0023	0.0469
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0023	0.0469
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0018	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0275	0.8845
Plasmodium falciparum	glutathione reductase	0.0061	0.0141	1
Trichomonas vaginalis	flap endonuclease-1, putative	0.0026	0.0037	0.002
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.031	1
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0026	0.0037	0.1189
Mycobacterium tuberculosis	Probable oxidoreductase	0.0021	0.0023	0.0469
Schistosoma mansoni	eyes absent homolog	0.0088	0.0219	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0018	0.0487
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0107	0.0275	0.8845
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0021	0.0023	0.1656
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0023	0.0469
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0018	0.0354
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0107	0.3289
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0219	0.6982
Brugia malayi	glutathione reductase	0.0061	0.0141	0.441
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0021	0.0023	0.0469
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trichomonas vaginalis	conserved hypothetical protein	0.0557	0.1598	0.1583
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0021	0.0023	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0021	0.0023	0.5
Echinococcus multilocularis	flap endonuclease 1	0.0026	0.0037	0.1114
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.031	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0023	0.0469
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0021	0.0023	0.0469
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0061	0.1767
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Leishmania major	trypanothione reductase	0.0061	0.0141	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0021	0.0023	0.1656
Echinococcus multilocularis	dna polymerase eta	0.0045	0.0092	0.3146
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Loa Loa (eye worm)	flap endonuclease-1	0.0026	0.0037	0.0991
Echinococcus multilocularis	transcription factor eb	0.0107	0.0277	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Schistosoma mansoni	DNA polymerase eta	0.0045	0.0092	0.4008
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0021	0.0023	0.0596
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0021	0.0023	0.1656
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0021	0.0023	0.0021
Trichomonas vaginalis	mercuric reductase, putative	0.0021	0.0023	0.0006
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0007	0.0014
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0023	0.0469
Plasmodium vivax	thioredoxin reductase, putative	0.0061	0.0141	1
Plasmodium vivax	flap endonuclease 1, putative	0.0026	0.0037	0.1189
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0018	0.0487
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0061	0.1778
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Giardia lamblia	NADPH oxidoreductase, putative	0.0947	0.2746	1
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0007	0.0014
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0107	0.0277	0.8897
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0021	0.0023	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0026	0.0037	0.1602
Plasmodium vivax	glutathione reductase, putative	0.0061	0.0141	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.3414	1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0061	0.0141	0.4949
Loa Loa (eye worm)	thioredoxin reductase	0.0061	0.0141	0.4402
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0095	0.3252
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0021	0.0023	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0023	0.0469
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0092	0.2799
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Toxoplasma gondii	thioredoxin reductase	0.0061	0.0141	1
Entamoeba histolytica	Flap nuclease, putative	0.0026	0.0037	0.0181
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0061	0.0141	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Loa Loa (eye worm)	glutathione reductase	0.0061	0.0141	0.4402
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0021	0.0023	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Trypanosoma brucei	trypanothione reductase	0.0061	0.0141	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0095	0.3252
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0095	0.4142
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0018	0.1246
Brugia malayi	Flap endonuclease-1	0.0026	0.0037	0.1004
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0021	0.0023	0.0469
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0095	0.4142
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0018	0.1246
Treponema pallidum	NADH oxidase	0.0021	0.0023	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0061	0.253
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0018	0.0383
Trypanosoma cruzi	trypanothione reductase, putative	0.0021	0.0023	0.0469
Plasmodium falciparum	thioredoxin reductase	0.0061	0.0141	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0095	0.2892
Giardia lamblia	Flap structure-specific endonuclease	0.0026	0.0037	0.0072
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0021	0.0023	0.5
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0947	0.2746	0.2734
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0947	0.2746	0.2734
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0021	0.0023	0.0544
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.0053	0.2541
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Brugia malayi	hypothetical protein	0.0088	0.0219	0.6987
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0018	0.0383
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0391	0.111	0.1094
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0095	0.3252
Trichomonas vaginalis	conserved hypothetical protein	0.0947	0.2746	0.2734
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0021	0.0023	0.0469
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0018	0.1246
Trichomonas vaginalis	modulator of drug activity B, putative	0.0391	0.111	0.1094
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0021	0.0023	0.0596
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Brugia malayi	MH2 domain containing protein	0.0119	0.031	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0947	0.2746	0.2734
Brugia malayi	Thioredoxin reductase	0.0061	0.0141	0.441
Trichomonas vaginalis	conserved hypothetical protein	0.0391	0.111	0.1094
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0018	0.0383
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0018	0.1246
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0107	0.3299

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 10.5 uM	Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay	ChEMBL.	25084144
Stabilty (ADMET)	= 85 %	Stability in human serum at 37 degC assessed as ratio of HPLC area of peaks corresponding to intact compound at time zero at 2 mg/ml measured after 48 hrs	ChEMBL.	25084144

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25084144

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: CHEMBL3326014

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 926776