TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 335.482 | Formula: C23H29NO
H donors: 0 H acceptors: 0 LogP: 4.72 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCC1(O[C@]2(c3c1cccc3)CC[C@@H](CC2)N(C)C)c1ccccc1
InChi: 1S/C23H29NO/c1-4-23(18-10-6-5-7-11-18)21-13-9-8-12-20(21)22(25-23)16-14-19(15-17-22)24(2)3/h5-13,19H,4,14-17H2,1-3H3/t19-,22+,23?
InChiKey: MTCHPITZLFZUPM-PXDSEPRNSA-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	PAB1-binding protein , putative	0.0026	0.0036	0.0044
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0194	0.0469	0.6597
Loa Loa (eye worm)	dihydrofolate reductase	0.3883	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.2251	0.5784	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0102	0.0102
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0194	0.0469	0.6432
Brugia malayi	hypothetical protein	0.0037	0.0065	0.0065
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0036	0.0044
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0016	0.0009
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0102	0.0102
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0194	0.0469	0.6597
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0016	0.0009
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.0703	0.9751
Schistosoma mansoni	hypothetical protein	0.0016	0.0011	0.0011
Echinococcus granulosus	dihydrofolate reductase	0.3883	1	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0016	0.0009
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0194	0.0469	0.6597
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0011	0.0011
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0036	0.0044
Leishmania major	hypothetical protein, conserved	0.006	0.0123	0.0194
Schistosoma mansoni	ap endonuclease	0.0018	0.0016	0.0016
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0011	0.0011
Schistosoma mansoni	ap endonuclease	0.0018	0.0016	0.0016
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0065	0.0065
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0016	0.0009
Brugia malayi	hypothetical protein	0.0026	0.0036	0.0036
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.0288	0.0288
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0139	0.0327	0.0317
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.006	0.006
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.0703	0.9751
Schistosoma mansoni	hypothetical protein	0.0016	0.0011	0.0011
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.0703	0.9751
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0016	0.0016
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.3883	1	1
Brugia malayi	MH2 domain containing protein	0.0124	0.0288	0.0288
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0194	0.0469	0.0469
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0036	0.0044
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0134	0.0315	0.0304
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.3883	1	1
Mycobacterium ulcerans	thymidylate synthase	0.0612	0.155	0.1537
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0612	0.155	0.1541
Loa Loa (eye worm)	hypothetical protein	0.0035	0.006	0.006
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0016	0.0009
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0102	0.0102
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0194	0.0469	0.6432
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0016	0.0009
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.2251	0.5784	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0194	0.0469	0.0469
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0011	0.0011
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0194	0.0469	0.6432
Echinococcus multilocularis	thymidylate synthase	0.0612	0.155	0.155
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0291	0.0721	0.123
Entamoeba histolytica	hypothetical protein	0.0037	0.0065	0.0713
Trypanosoma cruzi	hypothetical protein, conserved	0.006	0.0123	0.0194
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.0703	0.9751
Brugia malayi	Dihydrofolate reductase	0.3883	1	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0065	0.0065
Brugia malayi	hypothetical protein	0.0017	0.0012	0.0012
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0011	0.0011
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0036	0.0044
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0612	0.155	0.155
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.2251	0.5784	1
Echinococcus granulosus	GPCR family 2	0.0016	0.0011	0.0011
Treponema pallidum	fructose-bisphosphate aldolase	0.0284	0.0703	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0036	0.0044
Entamoeba histolytica	hypothetical protein	0.0037	0.0065	0.0713
Mycobacterium tuberculosis	Hypothetical protein	0.0291	0.0721	0.0711
Toxoplasma gondii	exonuclease III APE	0.0018	0.0016	0.0009
Echinococcus multilocularis	transient receptor potential cation channel	0.0012	0.00000001511	0.00000001511
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0065	0.0065
Trypanosoma cruzi	hypothetical protein, conserved	0.006	0.0123	0.0194
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.006	0.0123	0.0194
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0011	0.0011
Schistosoma mansoni	hypothetical protein	0.0016	0.0011	0.0011
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.0703	0.9751
Echinococcus multilocularis	transient receptor potential cation channel	0.0012	0.00000001511	0.00000001511
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.0703	0.9751
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0011	0.0011
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0011	0.0011
Loa Loa (eye worm)	thymidylate synthase	0.0612	0.155	0.155
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0011	0.0011
Echinococcus multilocularis	dihydrofolate reductase	0.3883	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0011	0.0011
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.0703	0.9751
Brugia malayi	thymidylate synthase	0.0612	0.155	0.155
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0011	0.0011
Echinococcus granulosus	transient receptor potential cation channel	0.0012	0.00000001511	0.00000001511
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0011	0.0011
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0194	0.0469	0.6432
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0011	0.0011
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.2251	0.5784	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0139	0.0327	0.0312
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0194	0.0469	0.0454
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0036	0.0044
Entamoeba histolytica	hypothetical protein	0.0037	0.0065	0.0713
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.3883	1	1
Brugia malayi	hypothetical protein	0.0291	0.0721	0.0721
Onchocerca volvulus		0.0612	0.155	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.2251	0.5784	1
Trichomonas vaginalis	conserved hypothetical protein	0.0291	0.0721	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0065	0.0065
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0016	0.0016
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0284	0.0703	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0011	0.0011
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0016	0.0016
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0016	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0036	0.0044
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.006	0.0123	0.1519
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0036	0.0036
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.006	0.0123	0.1519
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0011	0.0011
Schistosoma mansoni	hypothetical protein	0.0016	0.0011	0.0011
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0011	0.0011
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0011	0.0011
Giardia lamblia	Fructose-bisphosphate aldolase	0.0284	0.0703	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0011	0.0011
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.2251	0.5784	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0194	0.0469	0.6432
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0284	0.0703	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0011	0.0011
Chlamydia trachomatis	dihydrofolate reductase	0.3883	1	0.5
Echinococcus granulosus	thymidylate synthase	0.0612	0.155	0.155
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0284	0.0703	0.9751
Schistosoma mansoni	hypothetical protein	0.0035	0.006	0.006
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.0288	0.0288
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0016	0.0005
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0016	0.0016
Schistosoma mansoni	dihydrofolate reductase	0.3883	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0011	0.0011
Entamoeba histolytica	hypothetical protein	0.0037	0.0065	0.0713
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0102	0.0102
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0194	0.0469	0.6432
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0612	0.155	0.1264

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 20 mg kg-1	Inhibition of tetrabenazine-induced ptosis in mice following i.p. administration.	ChEMBL.	7241520
ED50 (functional)	> 20 mg kg-1	Inhibition of tetrabenazine-induced ptosis in mice following i.p. administration.	ChEMBL.	7241520
Potentiation (functional)	= 0 %	Percent potentiation of L-5-hydroxytryptophan-induced seizures (head-twitching) at 10 mg/kg i.p. in rats	ChEMBL.	7241520

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: CHEMBL345672

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 271348