TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 311.461 | Formula: C21H29NO
H donors: 0 H acceptors: 1 LogP: 6.75 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCn1c(/C=C/CCCCCCC)cc(=O)c2c1cccc2
InChi: 1S/C21H29NO/c1-3-5-6-7-8-9-10-13-18-17-21(23)19-14-11-12-15-20(19)22(18)16-4-2/h10-15,17H,3-9,16H2,1-2H3/b13-10+
InChiKey: FBTRGAKRGIVOAD-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
Echinococcus granulosus	carboxylesterase 5A	0.0287	0.3505	0.5586
Schistosoma mansoni	alpha glucosidase	0.0038	0.0282	0.0669
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Brugia malayi	hypothetical protein	0.0048	0.0417	0.1059
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0038	0.0282	0.2364
Schistosoma mansoni	acetylcholinesterase	0.0048	0.0417	0.1059
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.0726
Echinococcus granulosus	expressed conserved protein	0.009	0.0954	0.1459
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0038	0.0282	0.6317
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.0726
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0051	0.0965
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1029	0.2911
Trypanosoma cruzi	cytochrome P450, putative	0.0039	0.0293	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0088	0.0372
Echinococcus multilocularis	expressed conserved protein	0.009	0.0954	0.0907
Echinococcus granulosus	neuroligin	0.0048	0.0417	0.0591
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0321	0.7379
Echinococcus multilocularis	survival motor neuron protein 1	0.0255	0.3085	0.305
Echinococcus multilocularis	para nitrobenzyl esterase	0.0048	0.0417	0.0368
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0282	0.6317
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0088	0.1864
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0427	0.1087
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1159
Echinococcus granulosus	acetylcholinesterase	0.0287	0.3505	0.5586
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0039	0.0293	0.6939
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0088	0.2102
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1332	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1953
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.1561	0.1517
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1159
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0088	0.1864
Loa Loa (eye worm)	cytochrome P450 family protein	0.0039	0.0293	0.0804
Schistosoma mansoni	alpha-glucosidase	0.0148	0.1702	0.478
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0427	0.1087
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0282	0.6317
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0417	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0287	0.3505	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1029	0.1581
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0172	0.2012	0.5725
Echinococcus granulosus	BC026374 protein S09 family	0.0048	0.0417	0.0591
Echinococcus multilocularis	protein patched	0.0041	0.0321	0.0271
Echinococcus granulosus	neuropeptide receptor A26	0.0498	0.6235	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1159
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0417	0.1159
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.1505
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0051	1
Echinococcus multilocularis	acetylcholinesterase	0.0287	0.3505	0.3472
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0242	0.0553
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0088	0.0372
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1048	0.2886
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1159
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0051	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0048	0.0417	0.0368
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0088	0.1864
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1332	0.3778
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0172	0.2012	0.5676
Trypanosoma brucei	glucosidase, putative	0.0038	0.0282	0.9555
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0038	0.0282	0.6317
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0321	0.0884
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0088	0.2102
Onchocerca volvulus		0.0099	0.1075	0.7933
Brugia malayi	hypothetical protein	0.0035	0.0242	0.0553
Echinococcus multilocularis	acetylcholinesterase	0.0287	0.3505	0.3472
Schistosoma mansoni	hypothetical protein	0.0035	0.0242	0.0553
Onchocerca volvulus		0.0048	0.0417	0.2647
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0427	0.0607
Loa Loa (eye worm)	hypothetical protein	0.005	0.0441	0.1227
Mycobacterium ulcerans	carboxylesterase, LipT	0.0048	0.0417	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0216
Onchocerca volvulus		0.0052	0.0461	0.3004
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0461	0.1188
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0038	0.0282	0.0669
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1029	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0417	0.1059
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0282	0.6317
Schistosoma mansoni	BC026374 protein (S09 family)	0.0048	0.0417	0.1059
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0038	0.0282	1
Schistosoma mansoni	alpha-glucosidase	0.0148	0.1702	0.478
Schistosoma mansoni	patched 1	0.0041	0.0321	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0148	0.0389
Onchocerca volvulus		0.0048	0.0417	0.2647
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0321	0.0884
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0172	0.2012	0.1971
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0051	0.5
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0088	0.1864
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0427	0.1087
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0396	0.0347
Onchocerca volvulus		0.0048	0.0417	0.2647
Trypanosoma brucei	cytochrome P450, putative	0.0039	0.0293	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0427	0.0607
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0242	0.0192
Echinococcus granulosus	neutral alpha glucosidase AB	0.0038	0.0282	0.0374
Echinococcus granulosus	acetylcholinesterase	0.0287	0.3505	0.5586
Brugia malayi	Cytochrome P450 family protein	0.0039	0.0293	0.07
Schistosoma mansoni	gliotactin	0.0048	0.0417	0.1059
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0088	0.1864
Echinococcus multilocularis	neuropeptide s receptor	0.0498	0.6235	0.6215
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0038	0.0282	0.6317
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0282	0.9555
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0048	0.0417	0.1059
Trypanosoma cruzi	cytochrome P450, putative	0.0039	0.0293	1
Echinococcus granulosus	neuropeptide s receptor	0.0498	0.6235	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0427	0.1087
Brugia malayi	Carboxylesterase family protein	0.0287	0.3505	1
Loa Loa (eye worm)	carboxylesterase	0.0287	0.3505	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1029	0.0983
Brugia malayi	Carboxylesterase family protein	0.0048	0.0417	0.1059
Echinococcus granulosus	para nitrobenzyl esterase	0.0048	0.0417	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0216
Brugia malayi	Carboxylesterase family protein	0.0048	0.0417	0.1059
Leishmania major	alpha glucosidase II subunit, putative	0.0038	0.0282	0.9555
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0427	0.0377
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0038	0.0282	0.0773
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0282	0.9555
Brugia malayi	hypothetical protein	0.0255	0.3085	0.8784
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0321	0.0436
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0105
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0427	0.1187
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1953
Brugia malayi	Carboxylesterase family protein	0.0287	0.3505	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0321	0.0436
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1029	0.283
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1953
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0012	0.0292
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.1561	0.2441
Echinococcus granulosus	lysosomal alpha glucosidase	0.0172	0.2012	0.3171
Echinococcus multilocularis	neuropeptide receptor A26	0.0498	0.6235	0.6215
Onchocerca volvulus		0.0048	0.0417	0.2647
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0417	0.1059
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0321	0.0271
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0172	0.2012	0.1971
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.1864
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1953
Brugia malayi	Carboxylesterase family protein	0.0048	0.0417	0.1059
Brugia malayi	CHE-14 protein	0.0041	0.0321	0.0781
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0038	0.0282	0.2364
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0282	0.6317
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3085	0.8798
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.1505
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0417	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0051	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0048	0.0417	1
Onchocerca volvulus		0.0048	0.0417	0.2647
Echinococcus granulosus	survival motor neuron protein 1	0.0255	0.3085	0.4906
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0051	0.0112
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.1505
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0242	0.0309
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0282	0.6317
Echinococcus multilocularis	neuroligin	0.0048	0.0417	0.0368
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.0726
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0417	0.1159
Brugia malayi	Cytochrome P450 family protein	0.0039	0.0293	0.07
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1332	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0048	0.0417	0.0591
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.0726
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1159
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0048	0.0417	1
Schistosoma mansoni	hypothetical protein	0.0052	0.0461	0.1188
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0038	0.0282	0.0232
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0287	0.3505	0.3472
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0048	0.0417	0.0368
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0287	0.3505	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0287	0.3505	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0105
Loa Loa (eye worm)	CYP4Cod1	0.0039	0.0293	0.0804
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.1864
Loa Loa (eye worm)	acetylcholinesterase 1	0.0287	0.3505	1
Brugia malayi	Carboxylesterase family protein	0.0048	0.0417	0.1059
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0427	0.0377
Loa Loa (eye worm)	cytochrome P450 family protein	0.0039	0.0293	0.0804
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0461	0.1188
Leishmania major	cytochrome p450-like protein	0.0039	0.0293	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.1864
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0051	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1332	0.3778
Trichomonas vaginalis	spcc417.12 protein, putative	0.0048	0.0417	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0038	0.0282	0.6317
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0088	0.0372
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1159
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0105
Brugia malayi	hypothetical protein	0.0119	0.1332	0.3707
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0417	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0051	0.1229

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 7.4 %	Cytotoxicity against human MRC5 cells assessed as cell viability at 100 uM after 72 hrs by XTT assay	ChEMBL.	21429630
Activity (ADMET)	= 32.94 %	Cytotoxicity against human MRC5 cells assessed as cell viability at 30 uM after 72 hrs by XTT assay	ChEMBL.	21429630

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: CHEMBL1782621

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 1523355