TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 297.434 | Formula: C20H27NO
H donors: 0 H acceptors: 1 LogP: 6.4 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCC/C=C/c1cc(=O)c2c(n1C)cccc2
InChi: 1S/C20H27NO/c1-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21(17)2/h10-16H,3-9H2,1-2H3/b13-10+
InChiKey: KYNYGEKOBAYMLU-JLHYYAGUSA-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 eta, putative	0.002	0.0247	0.1638
Schistosoma mansoni	thyroid hormone receptor	0.0156	0.5688	1
Mycobacterium tuberculosis	Conserved protein	0.0041	0.1103	0.0878
Mycobacterium tuberculosis	Probable acetylornithine aminotransferase ArgD	0.0021	0.0291	0.0045
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.1507	0.1545
Brugia malayi	hypothetical protein	0.002	0.0264	0.0179
Echinococcus granulosus	ornithine aminotransferase	0.0021	0.0291	0.0208
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0682	0.3216
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0247	0.026
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1506	0.1544
Mycobacterium ulcerans	lipase LipD	0.0041	0.1103	0.1676
Brugia malayi	beta-lactamase	0.0041	0.1103	0.1101
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0682	0.1038
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1227	0.1238
Plasmodium falciparum	ornithine aminotransferase	0.0021	0.0291	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1227	0.1238
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0264	0.0179
Brugia malayi	beta-lactamase family protein	0.0041	0.1103	0.1101
Plasmodium vivax	ornithine aminotransferase, putative	0.0021	0.0291	0.0316
Brugia malayi	MH2 domain containing protein	0.0123	0.4371	0.4695
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	0.0021	0.0291	0.0045
Onchocerca volvulus		0.0041	0.1103	0.0937
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1507	0.1405
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.1103	0.0878
Schistosoma mansoni	rab6-interacting	0.002	0.0264	0.0291
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.1103	0.0955
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0148	0.5353	1
Trichomonas vaginalis	esterase, putative	0.0041	0.1103	0.0955
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1103	0.1101
Schistosoma mansoni	survival motor neuron protein	0.005	0.1439	0.2394
Mycobacterium ulcerans	hypothetical protein	0.0041	0.1103	0.1676
Mycobacterium ulcerans	L-lysine aminotransferase	0.0021	0.0291	0.0086
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0682	0.1038
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1227	0.1238
Schistosoma mansoni	hypothetical protein	0.005	0.1439	0.2394
Mycobacterium leprae	Probable lipase LipE	0.0041	0.1103	0.1604
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.1103	0.0955
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.1103	0.7319
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0636	0.0588
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0247	0.026
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.1507	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.1103	0.1792
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.1507	0.1545
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0247	0.016
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1103	0.1101
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Echinococcus multilocularis	ornithine aminotransferase	0.0021	0.0291	0.0208
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.1507	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.1103	0.0878
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.1103	0.1101
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.1103	0.6794
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.1103	0.1792
Onchocerca volvulus		0.0041	0.1103	0.0937
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0682	0.0638
Mycobacterium ulcerans	glutamate-1-semialdehyde aminotransferase	0.0021	0.0291	0.0086
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.1507	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1103	0.1101
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.1507	0.2515
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0148	0.5353	0.5695
Onchocerca volvulus		0.0245	0.9212	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.1507	0.1545
Echinococcus multilocularis	dna polymerase eta	0.002	0.0247	0.016
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.1103	0.1101
Schistosoma mansoni	hypothetical protein	0.0035	0.0856	0.135
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0682	0.0638
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1507	1
Brugia malayi	hypothetical protein	0.002	0.0264	0.0179
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.1103	0.0878
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0021	0.0291	0.0086
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.1103	0.0878
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1507	0.1405
Mycobacterium tuberculosis	Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase)	0.0021	0.0291	0.0045
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0682	0.1038
Loa Loa (eye worm)	hypothetical protein	0.002	0.0247	0.016
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0247	0.1638
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0264	0.0179
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0264	0.0179
Loa Loa (eye worm)	hypothetical protein	0.002	0.0264	0.0179
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0264	0.0179
Loa Loa (eye worm)	beta-lactamase	0.0041	0.1103	0.1101
Schistosoma mansoni	rab6-interacting	0.002	0.0264	0.0291
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1103	0.1101
Schistosoma mansoni	lipoxygenase	0.0085	0.2849	0.4918
Brugia malayi	Pre-SET motif family protein	0.0215	0.8027	0.8716
Brugia malayi	MAP kinase sur-1	0.0051	0.1507	0.1545
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0148	0.5353	0.5235
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.1507	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1506	0.1544
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.1103	0.0878
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.1103	0.1101
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0856	0.0829
Brugia malayi	Doublecortin family protein	0.002	0.0264	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0682	0.0638
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.4371	0.4695
Echinococcus granulosus	survival motor neuron protein 1	0.0244	0.9195	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0247	0.016
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Schistosoma mansoni	lipoxygenase	0.0122	0.4311	0.7536
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0156	0.5688	0.6143
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0145	0.5225	0.5634
Onchocerca volvulus		0.0031	0.0682	0.0467
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.1507	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1227	0.1238
Brugia malayi	Pre-SET motif family protein	0.0031	0.0682	0.0638
Plasmodium vivax	SET domain protein, putative	0.0031	0.0682	0.498
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0215	0.8027	0.8716
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0247	0.016
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1103	0.1101
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.1103	0.1101
Echinococcus multilocularis	RUN	0.002	0.0264	0.0179
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0148	0.5353	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0122	0.4311	0.4629
Toxoplasma gondii	ABC1 family protein	0.0041	0.1103	0.6679
Mycobacterium ulcerans	acetylornithine aminotransferase	0.0021	0.0291	0.0086
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0021	0.0291	0.0338
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0145	0.5225	0.5634
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.1103	0.0878
Schistosoma mansoni	DNA polymerase eta	0.002	0.0247	0.026
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1103	0.1101
Leishmania major	hypothetical protein, conserved	0.0041	0.1103	0.6794
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.1103	0.0955
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.1507	1
Echinococcus multilocularis	Aminotransferase class III	0.0021	0.0291	0.0208
Echinococcus granulosus	dna polymerase eta	0.002	0.0247	0.016
Echinococcus granulosus	Aminotransferase class III	0.0021	0.0291	0.0208
Mycobacterium tuberculosis	Conserved protein	0.0041	0.1103	0.0878
Mycobacterium tuberculosis	Conserved protein	0.0041	0.1103	0.0878
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Mycobacterium tuberculosis	Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at)	0.0021	0.0291	0.0045
Loa Loa (eye worm)	hypothetical protein	0.002	0.0264	0.0179
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0682	0.0638
Trichomonas vaginalis	set domain proteins, putative	0.0245	0.9212	1
Echinococcus granulosus	dna polymerase kappa	0.002	0.0247	0.016
Brugia malayi	hypothetical protein	0.0244	0.9195	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.1439	0.1471
Brugia malayi	beta-lactamase family protein	0.0041	0.1103	0.1101
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0247	0.1638
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1506	0.1544
Echinococcus multilocularis	ornithine aminotransferase	0.0021	0.0291	0.0208
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.4371	0.4695
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0021	0.0291	0.0208
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1227	0.2015
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.1103	0.1604
Trypanosoma brucei	protein kinase, putative	0.0051	0.1507	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0264	0.0179
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1506	0.1544
Schistosoma mansoni	polycystin 1-related	0.002	0.0264	0.0291
Mycobacterium ulcerans	hypothetical protein	0.0148	0.5353	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0247	0.016
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.1103	0.0955
Schistosoma mansoni	loxhd1	0.002	0.0264	0.0291
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.1103	0.0878
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0856	0.0829
Entamoeba histolytica	deoxycytidyl transferase, putative	0.002	0.0247	0.5
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0021	0.0291	0.0086
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.1507	0.1545
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0021	0.0291	0.5
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0021	0.0291	0.5
Loa Loa (eye worm)	hypothetical protein	0.0244	0.9195	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1227	0.2015
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.1507	0.1545
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.1103	0.0955
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0122	0.4311	0.4629
Echinococcus granulosus	RUN	0.002	0.0264	0.0179
Echinococcus multilocularis	survival motor neuron protein 1	0.0244	0.9195	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1507	0.1405
Mycobacterium tuberculosis	Probable aminotransferase	0.0148	0.5353	0.5235
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.1507	1
Onchocerca volvulus		0.005	0.1439	0.1313
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.1103	0.1676
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Schistosoma mansoni	hypothetical protein	0.002	0.0264	0.0291
Schistosoma mansoni	hypothetical protein	0.0145	0.5225	0.917
Trypanosoma brucei	unspecified product	0.002	0.0247	0.1638
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0247	0.016
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1227	0.2015
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.1103	0.1676
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0247	0.1638
Schistosoma mansoni	thyroid hormone receptor	0.0156	0.5688	1
Mycobacterium ulcerans	beta-lactamase	0.0041	0.1103	0.1676
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.1103	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1507	0.1405
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0247	0.1638
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0682	0.1038
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0264	0.0179
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0264	0.0179
Mycobacterium ulcerans	ornithine aminotransferase RocD1 and RocD2	0.0021	0.0291	0.0086
Onchocerca volvulus		0.0041	0.1103	0.0937
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.1103	0.6794
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1227	0.1238
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1507	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1227	0.1238
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0247	0.016

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 52.9 %	Cytotoxicity against human MRC5 cells assessed as metabolic active cells at 100 uM after 72 hrs by XTT assay relative to control	ChEMBL.	21106378
Activity (ADMET)	= 98.9 %	Cytotoxicity against human MRC5 cells assessed as metabolic active cells at 30 uM after 72 hrs by XTT assay relative to control	ChEMBL.	21106378

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: CHEMBL1643846

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 1492832