TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.47 | Formula: C22H29NO4
H donors: 0 H acceptors: 1 LogP: 3.78 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC(=O)O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1OC)CN(CC2)C
InChi: 1S/C22H29NO4/c1-4-5-6-19(24)26-16-9-10-22-11-12-23(2)14-15-7-8-17(25-3)21(20(15)22)27-18(22)13-16/h7-10,16,18H,4-6,11-14H2,1-3H3/t16-,18-,22-/m0/s1
InChiKey: OXARJAFJUBIMKN-ZJBJCVSYSA-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	cysteine peptidase C (CPC)	0.0052	0.1298	1
Echinococcus multilocularis	GA binding protein alpha chain	0.0073	0.2401	0.413
Trypanosoma cruzi	cruzipain precursor, putative	0.0047	0.1063	0.1828
Echinococcus granulosus	cathepsin l1	0.0047	0.1063	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0084	0.2915	0.2915
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.1063	0.1828
Entamoeba histolytica	hypothetical protein	0.0036	0.0523	0.4922
Onchocerca volvulus		0.0047	0.1063	0.2812
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0047	0.1063	0.1063
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0084	0.2915	0.2915
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Entamoeba histolytica	cysteine protease, putative	0.0047	0.1063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Brugia malayi	Ets-domain containing protein	0.0073	0.2401	0.2401
Entamoeba histolytica	hypothetical protein	0.0036	0.0523	0.4922
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0052	0.1298	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0141	0.5814	0.5814
Brugia malayi	cathepsin L-like precursor	0.0033	0.0338	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0141	0.5814	0.5668
Echinococcus granulosus	cathepsin l1	0.0033	0.0338	0.0582
Schistosoma mansoni	ets-related	0.0223	1	1
Schistosoma mansoni	gabp alpha	0.0073	0.2401	0.2401
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1063	0.075
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.1063	0.1828
Loa Loa (eye worm)	fli-1 protein	0.0223	1	1
Brugia malayi	Cathepsin L-like precursor	0.0047	0.1063	0.1063
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2915	0.2667
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0523	0.09
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0338	0.2606
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0047	0.1063	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Onchocerca volvulus	Cathepsin F homolog	0.0047	0.1063	0.2812
Giardia lamblia	Cathepsin B precursor	0.0052	0.1298	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0052	0.1298	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.2915	0.2667
Brugia malayi	Cathepsin L-like precursor	0.0047	0.1063	0.1063
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189
Brugia malayi	Papain family cysteine protease containing protein	0.0047	0.1063	0.1063
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189
Onchocerca volvulus		0.0084	0.2915	1
Plasmodium vivax	vivapain-2	0.0047	0.1063	1
Brugia malayi	Cathepsin L-like precursor	0.0047	0.1063	0.1063
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0047	0.1063	0.8189
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0052	0.1298	0.2232
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189
Onchocerca volvulus		0.0047	0.1063	0.2812
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0047	0.1063	1
Brugia malayi	hypothetical protein	0.0036	0.0523	0.0523
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0047	0.1063	0.075
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Onchocerca volvulus		0.0047	0.1063	0.2812
Schistosoma mansoni	hypothetical protein	0.0036	0.0523	0.0523
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Loa Loa (eye worm)	ctsf protein	0.0047	0.1063	0.075
Loa Loa (eye worm)	cathepsin B	0.0052	0.1298	0.0993
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Entamoeba histolytica	hypothetical protein	0.0036	0.0523	0.4922
Echinococcus multilocularis	cysteine protease	0.0047	0.1063	0.1828
Echinococcus granulosus	GA binding protein alpha chain	0.0073	0.2401	0.413
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0052	0.1298	0.1298
Loa Loa (eye worm)	fibroinase	0.0047	0.1063	0.075
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Brugia malayi	cathepsin B-like cysteine proteinase	0.0141	0.5814	0.5814
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0047	0.1063	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.186	0.1575
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0047	0.1063	0.075
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0047	0.1063	0.8189
Onchocerca volvulus		0.0047	0.1063	0.2812
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189
Schistosoma mansoni	cathepsin F (C01 family)	0.0033	0.0338	0.0338
Onchocerca volvulus		0.0084	0.2915	1
Brugia malayi	Cathepsin L-like precursor	0.0047	0.1063	0.1063
Onchocerca volvulus	Cathepsin L homolog	0.0047	0.1063	0.2812
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0338	0.0338
Entamoeba histolytica	cysteine proteinase, putative	0.0047	0.1063	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.5814	0.5814
Echinococcus multilocularis	cysteine protease	0.0047	0.1063	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0033	0.0338	0.0582
Echinococcus granulosus	cathepsin b	0.0141	0.5814	1
Echinococcus multilocularis	cathepsin b	0.0141	0.5814	1
Echinococcus granulosus	cathepsin b	0.0141	0.5814	1
Entamoeba histolytica	cysteine proteinase, putative	0.0033	0.0338	0.3182
Echinococcus multilocularis	cathepsin L cysteine protease	0.0047	0.1063	0.1828
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2622	0.2363
Giardia lamblia	Cathepsin B precursor	0.0052	0.1298	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0047	0.1063	0.2812
Schistosoma mansoni	cathepsin F (C01 family)	0.0047	0.1063	0.1063
Onchocerca volvulus		0.0047	0.1063	0.2812
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Onchocerca volvulus		0.0047	0.1063	0.2812
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.1063	0.8189
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0047	0.1063	0.1828
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.1063	0.1828
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0033	0.0338	0.0338
Echinococcus multilocularis	cathepsin b	0.0141	0.5814	1
Toxoplasma gondii	cathepsin B	0.0052	0.1298	1
Giardia lamblia	Cathepsin B precursor	0.0052	0.1298	0.5
Onchocerca volvulus		0.0047	0.1063	0.2812
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0523	0.09
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0073	0.2401	0.2135
Brugia malayi	Cation transporter family protein	0.0084	0.2915	0.2915
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0523	0.0523
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0047	0.1063	0.1828
Brugia malayi	Ets-domain containing protein	0.0073	0.2401	0.2401
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.5814	0.5814
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.1063	0.1828
Loa Loa (eye worm)	cysteine protease	0.0047	0.1063	0.075
Entamoeba histolytica	hypothetical protein	0.0036	0.0523	0.4922
Entamoeba histolytica	cysteine proteinase, putative	0.0047	0.1063	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0047	0.1063	0.1828
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0141	0.5814	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0338	0.2606
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0338	0.0338
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.1063	0.8189
Schistosoma mansoni	cathepsin F (C01 family)	0.0047	0.1063	0.1063
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0047	0.1063	0.1828
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0047	0.1063	1
Onchocerca volvulus		0.0084	0.2915	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.5814	0.5814
Brugia malayi	Cathepsin L-like precursor	0.0047	0.1063	0.1063
Plasmodium vivax	vivapain-2	0.0047	0.1063	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.1063	0.8189

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14.8 mM	Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates	ChEMBL.	No reference
IC50 (binding)	= 14.8 mM	Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates	ChEMBL.	No reference

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

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 266626