TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.762 | Formula: C33H50N2O3
H donors: 1 H acceptors: 3 LogP: 7.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: N#CCCO/N=C/1\CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C
InChi: 1S/C33H50N2O3/c1-21-11-16-33(28(36)37)18-17-31(6)23(27(33)22(21)2)9-10-25-30(5)14-13-26(35-38-20-8-19-34)29(3,4)24(30)12-15-32(25,31)7/h9,21-22,24-25,27H,8,10-18,20H2,1-7H3,(H,36,37)/b35-26+/t21-,22+,24+,25-,27+,30+,31-,32-,33+/m1/s1
InChiKey: UROFWQYDKRKZRU-NUUSXROFSA-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
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0074	0.1236	0.1221
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1236	0.2315
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.1026	0.1922
Mycobacterium ulcerans	beta-lactamase	0.0074	0.1236	1
Entamoeba histolytica	hypothetical protein	0.0116	0.2153	1
Schistosoma mansoni	lamin	0.006	0.0928	0.3056
Loa Loa (eye worm)	hypothetical protein	0.002	0.004	0.0075
Leishmania major	hypothetical protein, conserved	0.0074	0.1236	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0074	0.1236	0.1221
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.1026	0.338
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.1236	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.1236	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0186	0.1218
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.1026	0.1922
Mycobacterium tuberculosis	Conserved protein	0.0074	0.1236	0.1221
Brugia malayi	TAR-binding protein	0.0061	0.0956	0.179
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0956	0.3148
Schistosoma mansoni	thyroid hormone receptor	0.0157	0.3036	1
Schistosoma mansoni	hypothetical protein	0.0145	0.2781	0.9161
Schistosoma mansoni	transcription factor LCR-F1	0.0116	0.2153	0.7091
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0186	0.1218
Toxoplasma gondii	ABC1 family protein	0.0074	0.1236	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.1236	0.4071
Echinococcus granulosus	lamin	0.006	0.0928	0.3335
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0074	0.1236	0.1221
Brugia malayi	beta-lactamase family protein	0.0074	0.1236	0.2315
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.006	0.0928	0.1738
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.004	0.0024
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0186	0.1218
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0956	0.179
Brugia malayi	beta-lactamase family protein	0.0074	0.1236	0.2315
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.1236	0.2315
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.043	0.1545
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0186	0.1218
Loa Loa (eye worm)	beta-lactamase	0.0074	0.1236	0.2315
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0956	0.3436
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.1236	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0928	0.1738
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0186	0.1218
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.1236	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1236	0.2315
Echinococcus multilocularis	lamin dm0	0.006	0.0928	0.3056
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0222	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1236	0.2315
Onchocerca volvulus		0.006	0.0928	0.7063
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0029	0.0246	0.0883
Loa Loa (eye worm)	hypothetical protein	0.002	0.004	0.0075
Loa Loa (eye worm)	intermediate filament protein	0.006	0.0928	0.1738
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0157	0.3036	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.1236	0.4444
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0074	0.1236	0.1221
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.043	0.1415
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0186	0.1218
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.1026	0.4272
Trichomonas vaginalis	esterase, putative	0.0074	0.1236	0.5
Onchocerca volvulus		0.0074	0.1236	1
Mycobacterium leprae	Probable lipase LipE	0.0074	0.1236	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0145	0.2781	1
Onchocerca volvulus		0.006	0.0928	0.7063
Onchocerca volvulus		0.0074	0.1236	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.004	0.0075
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.1236	0.4071
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0116	0.2153	0.7091
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0186	0.1218
Echinococcus granulosus	lamin dm0	0.006	0.0928	0.3335
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.1236	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.1236	0.2315
Brugia malayi	RNA binding protein	0.0061	0.0956	0.179
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0956	0.179
Brugia malayi	hypothetical protein	0.0116	0.2153	0.4033
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0116	0.2153	0.774
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.1026	0.369
Brugia malayi	Intermediate filament tail domain containing protein	0.006	0.0928	0.1738
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.1026	0.338
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0222	0.0415
Mycobacterium tuberculosis	Probable hydrolase	0.0074	0.1236	0.1221
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0186	0.0348
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.1026	0.8003
Onchocerca volvulus		0.0074	0.1236	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.046
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0956	0.3148
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0956	0.3148
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0186	0.0169
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.004	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0956	0.3148
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.1236	1
Schistosoma mansoni	hypothetical protein	0.0116	0.2153	0.7091
Mycobacterium tuberculosis	Probable esterase LipL	0.0074	0.1236	0.1221
Schistosoma mansoni	intermediate filament proteins	0.006	0.0928	0.3056
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.004	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0956	0.179
Mycobacterium ulcerans	hypothetical protein	0.0074	0.1236	1
Brugia malayi	beta-lactamase	0.0074	0.1236	0.2315
Entamoeba histolytica	hypothetical protein	0.0116	0.2153	1
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.1236	1
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0956	0.179
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0186	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1236	0.2315
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0186	0.0169
Schistosoma mansoni	thyroid hormone receptor	0.0157	0.3036	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0186	0.0348
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0186	0.1218
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.1236	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0029	0.0246	0.0809
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.1236	0.5
Echinococcus multilocularis	musashi	0.006	0.0928	0.3056
Mycobacterium ulcerans	lipase LipD	0.0074	0.1236	1
Entamoeba histolytica	hypothetical protein	0.0116	0.2153	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0145	0.2781	0.9161
Loa Loa (eye worm)	hypothetical protein	0.002	0.004	0.0075
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.1236	0.4071
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0956	0.3148
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0186	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0186	0.0348
Brugia malayi	MH2 domain containing protein	0.0262	0.5338	1
Mycobacterium tuberculosis	Conserved protein	0.0074	0.1236	0.1221
Brugia malayi	intermediate filament protein	0.006	0.0928	0.1738
Echinococcus granulosus	intermediate filament protein	0.006	0.0928	0.3335
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0186	0.0348
Loa Loa (eye worm)	transcription factor SMAD2	0.0262	0.5338	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.1236	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.004	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0903	0.1692
Schistosoma mansoni	lamin	0.006	0.0928	0.3056
Mycobacterium tuberculosis	Conserved protein	0.0074	0.1236	0.1221
Loa Loa (eye worm)	MH2 domain-containing protein	0.0262	0.5338	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0032	0.0316	0.0591
Echinococcus multilocularis	lamin	0.006	0.0928	0.3056
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0956	0.3148
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.1236	0.5
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1236	0.2315
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0032	0.0316	0.0591
Entamoeba histolytica	hypothetical protein	0.0116	0.2153	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0074	0.1236	0.1221
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1236	0.2315
Trypanosoma brucei	hypothetical protein, conserved	0.0074	0.1236	1

Activities

No activities found for this compound.

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: CHEMBL1170920

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1140079