TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 735.006 | Formula: C47H62N2O5
H donors: 4 H acceptors: 5 LogP: 10.66 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: Oc1ccc2c(c1)C[C@H](C1C2CC[C@@]2(C1CC[C@@H]2O)C)CCCCCCCCCCCNC(=O)[C@H](NC(=O)c1ccc(cc1)C(=O)C)Cc1ccccc1
InChi: 1S/C47H62N2O5/c1-32(50)34-18-20-35(21-19-34)45(53)49-42(29-33-15-11-10-12-16-33)46(54)48-28-14-9-7-5-3-4-6-8-13-17-36-30-37-31-38(51)22-23-39(37)40-26-27-47(2)41(44(36)40)24-25-43(47)52/h10-12,15-16,18-23,31,36,40-44,51-52H,3-9,13-14,17,24-30H2,1-2H3,(H,48,54)(H,49,53)/t36-,40?,41?,42+,43+,44?,47+/m1/s1
InChiKey: WDCXPUCPWKMUJP-PCPIYNEASA-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)	GTP-binding regulatory protein Gs alpha-S chain	0.0622	0.6135	0.6134
Schistosoma mansoni	DNA polymerase eta	0.0046	0.0143	0.0226
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0622	0.6135	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0004	0.0038
Trypanosoma cruzi	PAB1-binding protein , putative	0.0133	0.1045	1
Schistosoma mansoni	hypothetical protein	0.0247	0.2235	0.3639
Leishmania major	DNA polymerase eta, putative	0.0046	0.0143	0.1364
Schistosoma mansoni	hypothetical protein	0.0534	0.522	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0781	0.7792	0.7791
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0377	0.0608
Loa Loa (eye worm)	pax transcription factor protein 2	0.0993	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0622	0.6135	1
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0377	0.0373
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0058	0.0266	0.2543
Brugia malayi	leucyl aminopeptidase	0.0058	0.0266	0.0262
Schistosoma mansoni	hypothetical protein	0.0247	0.2235	0.3639
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0266	0.0262
Brugia malayi	TAR-binding protein	0.0069	0.0377	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0143	0.0139
Brugia malayi	hypothetical protein	0.0133	0.1045	0.1042
Leishmania major	glutaminyl cyclase, putative	0.0058	0.0266	0.2543
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0247	0.2235	0.3639
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0364	0.3451	0.5623
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0058	0.0266	0.0427
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0781	0.7792	0.7791
Schistosoma mansoni	nicalin (M28 family)	0.0058	0.0266	0.0427
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0058	0.0266	0.0427
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0781	0.7792	0.7791
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0247	0.2235	0.3639
Plasmodium falciparum	ataxin-2 like protein, putative	0.0133	0.1045	1
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0377	0.0608
Echinococcus granulosus	GPCR family 2	0.0247	0.2235	0.3639
Trypanosoma brucei	DNA polymerase eta, putative	0.0046	0.0143	0.1331
Echinococcus multilocularis	GPCR, family 2	0.0247	0.2235	0.3639
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0622	0.6135	1
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0058	0.0266	0.0427
Loa Loa (eye worm)	leucyl aminopeptidase	0.0058	0.0266	0.0262
Trypanosoma cruzi	DNA polymerase eta, putative	0.0046	0.0143	0.1364
Loa Loa (eye worm)	hypothetical protein	0.0534	0.522	0.5218
Brugia malayi	MH2 domain containing protein	0.0247	0.2236	0.2233
Loa Loa (eye worm)	hypothetical protein	0.0364	0.3451	0.3449
Brugia malayi	FXNA	0.0058	0.0266	0.0262
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0058	0.0266	1
Trypanosoma brucei	glutaminyl cyclase, putative	0.0058	0.0266	0.2514
Trypanosoma cruzi	PAB1-binding protein , putative	0.0133	0.1045	1
Echinococcus granulosus	dna polymerase eta	0.0046	0.0143	0.0226
Mycobacterium ulcerans	hypothetical protein	0.0058	0.0266	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0247	0.2236	0.2233
Toxoplasma gondii	LsmAD domain-containing protein	0.0133	0.1045	1
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0058	0.0266	0.0427
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0377	0.0608
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0622	0.6135	1
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0058	0.0266	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0247	0.2235	0.3639
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.0266	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.0133	0.1045	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0534	0.522	0.5218
Brugia malayi	hypothetical protein	0.0086	0.0555	0.0552
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0266	0.0262
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.006	0.0283	0.0455
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0622	0.6135	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0266	0.0262
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0247	0.2235	0.2232
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0377	0.0373
Brugia malayi	RNA binding protein	0.0069	0.0377	0.0373
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0377	0.0608
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0781	0.7792	0.7791
Brugia malayi	nicalin	0.0058	0.0266	0.0262
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0033	0.0004	0.0038
Schistosoma mansoni	hypothetical protein	0.0247	0.2235	0.3639
Onchocerca volvulus		0.0993	1	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0033	0.0004	0.0038
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0377	0.0373
Plasmodium falciparum	ataxin-2 like protein, putative	0.0133	0.1045	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0247	0.2235	0.2232
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0364	0.3451	0.5623
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0364	0.3451	0.5623
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0058	0.0266	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0377	0.0373
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0058	0.0266	0.0427
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.006	0.0283	0.0455
Brugia malayi	Latrophilin receptor protein 2	0.0247	0.2235	0.2232
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0377	0.0608
Brugia malayi	Peptidase family M28 containing protein	0.0364	0.3451	0.3449
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1045	0.1042
Brugia malayi	ImpB/MucB/SamB family protein	0.0046	0.0143	0.0139
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0622	0.6135	1
Schistosoma mansoni	hypothetical protein	0.006	0.0283	0.0455
Leishmania major	hypothetical protein, conserved	0.0133	0.1045	1
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0364	0.3451	0.3273
Mycobacterium tuberculosis	Conserved protein	0.0058	0.0266	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0133	0.1045	1
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0377	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0266	0.0262
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.0266	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0033	0.0004	0.0038
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0058	0.0266	0.2543
Loa Loa (eye worm)	hypothetical protein	0.0247	0.2235	0.2232
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0622	0.6135	0.6134
Toxoplasma gondii	hypothetical protein	0.0058	0.0266	0.2543
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0058	0.0266	0.0427
Leishmania major	hypothetical protein, conserved	0.0058	0.0266	0.2543
Echinococcus multilocularis	dna polymerase eta	0.0046	0.0143	0.0226
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0377	0.0608
Loa Loa (eye worm)	MH2 domain-containing protein	0.0247	0.2236	0.2233
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0004	0.0038
Schistosoma mansoni	hypothetical protein	0.0247	0.2235	0.3639
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0058	0.0266	0.0427
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0058	0.0266	0.0427
Toxoplasma gondii	peptidase, M28 family protein	0.0058	0.0266	0.2543
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0247	0.2235	0.3639
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.0266	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0622	0.6135	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	In vitro inhibition of estrogen-induced proliferation of cultured T-47D human breast cancer cells, at a concentration of 0.1 microM	ChEMBL.	10522700

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: 256703

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 158925