TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 235.322 | Formula: C14H21NO2
H donors: 2 H acceptors: 2 LogP: 1.73 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C/[C@]12CC=C3C([C@@]2(C)CC[C@@H](C1)O)CC3
InChi: 1S/C14H21NO2/c1-13-6-5-11(16)8-14(13,9-15-17)7-4-10-2-3-12(10)13/h4,9,11-12,16-17H,2-3,5-8H2,1H3/b15-9+/t11-,12?,13+,14-/m0/s1
InChiKey: SQBCEZDQJYLDOQ-DXXNCHSBSA-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	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.1054	0.0991
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0932	0.384
Brugia malayi	RNA binding protein	0.0071	0.2314	1
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0183	0.0152
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0932	0.1767
Schistosoma mansoni	pyruvate kinase	0.0037	0.0932	0.1158
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2314	0.3014
Loa Loa (eye worm)	hypothetical protein	0.004	0.1054	0.4384
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0273	0.0138
Schistosoma mansoni	pyruvate kinase	0.0019	0.0183	0.0152
Schistosoma mansoni	dihydropyrimidinase (M38 family)	0.002	0.0208	0.0186
Toxoplasma gondii	pyruvate kinase PyK1	0.0037	0.0932	0.876
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.2314	1
Echinococcus granulosus	pyruvate kinase	0.0037	0.0932	0.1158
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0273	0.0138
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.1054	0.1784
Trichomonas vaginalis	protein ssnA, putative	0.0134	0.4949	1
Trypanosoma cruzi	imidazolonepropionase, putative	0.002	0.0208	0.0284
Plasmodium vivax	hypothetical protein, conserved	0.004	0.1054	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0273	0.0552
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.1118	0.1408
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0273	0.0273
Schistosoma mansoni	hypothetical protein	0.0197	0.7517	1
Brugia malayi	beta-lactamase family protein	0.004	0.1054	0.4384
Plasmodium vivax	pyruvate kinase 2, putative	0.0019	0.0183	0.1153
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0273	0.0552
Mycobacterium ulcerans	hydroxydechloroatrazine ethylaminohydrolase	0.0134	0.4949	1
Trypanosoma cruzi	imidazolonepropienase, putative	0.002	0.0208	0.0284
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0273	0.0552
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0273	0.0205
Trichomonas vaginalis	esterase, putative	0.004	0.1054	0.1784
Trichomonas vaginalis	guanine deaminase, putative	0.0134	0.4949	1
Mycobacterium leprae	conserved hypothetical protein	0.004	0.1054	1
Schistosoma mansoni	hypothetical protein	0.0197	0.7517	1
Leishmania major	pyruvate kinase	0.0037	0.0932	0.1767
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.1118	0.1408
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2314	0.3014
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0037	0.0932	0.384
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Loa Loa (eye worm)	pyruvate kinase-PB	0.0026	0.0466	0.1767
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0273	0.0417
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.1054	0.1321
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0069	0.014
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0273	0.0273
Entamoeba histolytica	hypothetical protein	0.0042	0.1118	0.192
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1054	0.1784
Toxoplasma gondii	pyruvate kinase PyKII	0.0019	0.0183	0.1153
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0037	0.0932	0.0868
Echinococcus granulosus	dihydropyrimidinase 2	0.002	0.0208	0.0186
Trypanosoma cruzi	guanine deaminase, putative	0.0134	0.4949	1
Echinococcus granulosus	tar DNA binding protein	0.0071	0.2314	0.3014
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.1054	0.0991
Mycobacterium ulcerans	pyruvate kinase	0.0037	0.0932	0.1526
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0273	0.1204
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0932	0.1526
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.1054	0.1321
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.1054	0.4384
Trypanosoma brucei	dihydroorotase, putative	0.002	0.0208	0.042
Plasmodium vivax	dihydroorotase, putative	0.002	0.0208	0.1406
Brugia malayi	Amidohydrolase family protein	0.002	0.0208	0.0616
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0183	0.0152
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0273	0.0273
Leishmania major	hypothetical protein, conserved	0.004	0.1054	0.2017
Trypanosoma cruzi	dihydroorotase, putative	0.002	0.0208	0.0284
Mycobacterium ulcerans	hypothetical protein	0.004	0.1054	0.1784
Trypanosoma brucei	unspecified product	0.0021	0.0273	0.0552
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0932	0.384
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0273	0.0907
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2314	0.3014
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0037	0.0932	0.384
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.1054	0.0991
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0273	0.0907
Schistosoma mansoni	aspartate carbamoyltransferase	0.002	0.0208	0.0186
Schistosoma mansoni	hypothetical protein	0.002	0.0208	0.0186
Loa Loa (eye worm)	hypothetical protein	0.004	0.1054	0.4384
Loa Loa (eye worm)	amidohydrolase	0.002	0.0208	0.0616
Echinococcus multilocularis	pyruvate kinase	0.0029	0.0607	0.0722
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0273	0.0273
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.2314	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.1054	0.1784
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0273	0.0273
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.1054	0.1321
Brugia malayi	TAR-binding protein	0.0071	0.2314	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.1054	0.4384
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.1054	0.1784
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2314	0.3014
Trypanosoma brucei	pyruvate kinase 1, putative	0.0037	0.0932	0.1882
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0273	0.0138
Loa Loa (eye worm)	hypothetical protein	0.004	0.1054	0.4384
Leishmania major	N-acetylglucosamine-6-phosphate deacetylase-like protein	0.002	0.0208	0.0284
Echinococcus granulosus	dihydropyrimidinase	0.002	0.0208	0.0186
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.2314	0.3014
Echinococcus granulosus	dna polymerase eta	0.0021	0.0273	0.0273
Mycobacterium tuberculosis	Conserved protein	0.004	0.1054	0.0991
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Schistosoma mansoni	hypothetical protein	0.002	0.0208	0.0186
Onchocerca volvulus		0.004	0.1054	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.1054	0.0991
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0932	0.1767
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.2314	1
Trypanosoma cruzi	imidazolonepropionase, putative	0.002	0.0208	0.0284
Trypanosoma cruzi	dihydroorotase, putative	0.002	0.0208	0.0284
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0466	0.1767
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Plasmodium vivax	pyruvate kinase, putative	0.0037	0.0932	0.876
Mycobacterium leprae	Probable lipase LipE	0.004	0.1054	1
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0273	0.0273
Loa Loa (eye worm)	RNA binding protein	0.0071	0.2314	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Plasmodium falciparum	pyruvate kinase	0.0037	0.0932	1
Entamoeba histolytica	pyruvate kinase, putative	0.0026	0.0466	0.0545
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0273	0.0907
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0273	0.0552
Leishmania major	dihydroorotase, putative	0.002	0.0208	0.0284
Schistosoma mansoni	pyruvate kinase	0.0037	0.0932	0.1158
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0183	0.0152
Mycobacterium tuberculosis	Conserved protein	0.002	0.0208	0.0139
Mycobacterium tuberculosis	Conserved protein	0.004	0.1054	0.0991
Echinococcus multilocularis	imidazolonepropionase	0.002	0.0208	0.0186
Onchocerca volvulus		0.004	0.1054	1
Schistosoma mansoni	dihydropyrimidinase related protein-2 (M38 family)	0.002	0.0208	0.0186
Loa Loa (eye worm)	hypothetical protein	0.004	0.1054	0.4384
Mycobacterium ulcerans	lipase LipD	0.004	0.1054	0.1784
Brugia malayi	beta-lactamase family protein	0.004	0.1054	0.4384
Trichomonas vaginalis	protein ssnA, putative	0.0134	0.4949	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.1054	0.1321
Entamoeba histolytica	hypothetical protein	0.0042	0.1118	0.192
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0273	0.0417
Brugia malayi	beta-lactamase	0.004	0.1054	0.4384
Echinococcus multilocularis	geminin	0.0197	0.7517	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0273	0.0417
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.2314	0.3014
Mycobacterium tuberculosis	Conserved protein	0.004	0.1054	0.0991
Echinococcus granulosus	pyruvate kinase	0.0019	0.0183	0.0152
Schistosoma mansoni	dihydropyrimidinase (M38 family)	0.002	0.0208	0.0186
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0273	0.0417
Loa Loa (eye worm)	hypothetical protein	0.004	0.1054	0.4384
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.1054	0.2017
Trypanosoma brucei	pyruvate kinase 1	0.0037	0.0932	0.1882
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.1054	0.2017
Echinococcus granulosus	pyruvate kinase	0.0019	0.0183	0.0152
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0932	0.1526
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0273	0.0417
Loa Loa (eye worm)	beta-lactamase	0.004	0.1054	0.4384
Trypanosoma brucei	guanine deaminase, putative	0.0134	0.4949	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1054	0.1784
Toxoplasma gondii	ABC1 family protein	0.004	0.1054	1
Mycobacterium tuberculosis	Urease alpha subunit UreC (urea amidohydrolase)	0.002	0.0208	0.0139
Entamoeba histolytica	guanine deaminase, putative	0.0134	0.4949	1
Schistosoma mansoni	dihydropyrimidinase related protein-1 (M38 family)	0.002	0.0208	0.0186
Wolbachia endosymbiont of Brugia malayi	dihydroorotase, PyrC	0.002	0.0208	0.5
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0932	0.384
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0273	0.0273
Onchocerca volvulus		0.004	0.1054	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0273	0.0417
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0273	0.0417
Echinococcus granulosus	dihydropyrimidinase protein 4	0.002	0.0208	0.0186
Leishmania major	pyruvate kinase	0.0037	0.0932	0.1767
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0932	0.1158
Echinococcus granulosus	pyruvate kinase	0.0037	0.0932	0.1158
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0273	0.0138
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.1054	0.0991
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0273	0.0205
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.1054	0.1784
Entamoeba histolytica	hypothetical protein	0.0042	0.1118	0.192
Trypanosoma cruzi	guanine deaminase, putative	0.0134	0.4949	1
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0932	0.1158
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.1054	0.0991
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.1054	0.1784
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0037	0.0932	0.8558
Giardia lamblia	Pyruvate kinase	0.0037	0.0932	1
Echinococcus granulosus	pyruvate kinase	0.0019	0.0183	0.0152
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0273	0.0552
Leishmania major	DNA polymerase eta, putative	0.0021	0.0273	0.0417
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0273	0.0273
Echinococcus multilocularis	dihydropyrimidinase 2	0.002	0.0208	0.0186
Echinococcus multilocularis	dihydropyrimidinase	0.002	0.0208	0.0186
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.1054	0.4384
Brugia malayi	hypothetical protein	0.0042	0.1118	0.4672
Entamoeba histolytica	hypothetical protein	0.0042	0.1118	0.192
Echinococcus multilocularis	dihydropyrimidinase protein 4	0.002	0.0208	0.0186
Echinococcus granulosus	imidazolonepropionase	0.002	0.0208	0.0186
Chlamydia trachomatis	pyruvate kinase	0.0037	0.0932	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0932	0.384
Plasmodium falciparum	pyruvate kinase 2	0.0019	0.0183	0.1316
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0273	0.0907
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0069	0.014
Trypanosoma cruzi	dihydroorotase, putative	0.002	0.0208	0.0284
Mycobacterium ulcerans	beta-lactamase	0.004	0.1054	0.1784
Trypanosoma brucei	guanine deaminase, putative	0.0134	0.4949	1
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.1054	0.2129
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.1118	0.1408
Leishmania major	guanine deaminase, putative	0.0134	0.4949	1
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0273	0.0138
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.1054	0.0991
Schistosoma mansoni	hypothetical protein	0.0042	0.1118	0.1408
Echinococcus granulosus	geminin	0.0197	0.7517	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 136 uM	Inhibition of 5-Desaturase involved in ergosterol biosynthesis	ChEMBL.	8978840
IC50 (binding)	= 136 uM	Inhibition of 5-Desaturase involved in ergosterol biosynthesis	ChEMBL.	8978840

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

No external resources registered for this compound

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 255393