TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.542 | Formula: C23H35N3O3
H donors: 1 H acceptors: 1 LogP: 3.78 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCOCCCNC(c1oc(c(n1)c1ccccc1)N1CCOCC1)CC(C)C
InChi: 1S/C23H35N3O3/c1-4-27-14-8-11-24-20(17-18(2)3)22-25-21(19-9-6-5-7-10-19)23(29-22)26-12-15-28-16-13-26/h5-7,9-10,18,20,24H,4,8,11-17H2,1-3H3
InChiKey: FWXMMOVETLHFTN-UHFFFAOYSA-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
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0148	0.2759	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0048	0.0258	0.0935
Loa Loa (eye worm)	ctsf protein	0.007	0.0811	0.0746
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0041	0.007	0.0253
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Leishmania major	cathepsin L-like protease	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0144	0.2672	0.9682
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0114	0.1901	0.2833
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.007	0.0811	0.1209
Echinococcus multilocularis	cathepsin b	0.0148	0.2759	0.4113
Echinococcus granulosus	cathepsin l1	0.0048	0.0258	0.0385
Plasmodium vivax	vivapain-2	0.007	0.0811	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0041	0.007	0.0253
Plasmodium falciparum	plasmepsin VI	0.0049	0.0269	0.3318
Echinococcus multilocularis	calpain	0.0041	0.007	0.0104
Echinococcus multilocularis	cathepsin L cysteine protease	0.007	0.0811	0.1209
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0048	0.0258	0.0935
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0041	0.007	0.0253
Onchocerca volvulus		0.007	0.0811	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.0811	0.0811
Leishmania major	cathepsin L-like protease	0.007	0.0811	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.007	0.0811	1
Echinococcus granulosus	cathepsin l1	0.007	0.0811	0.1209
Giardia lamblia	Cathepsin B precursor	0.0057	0.0472	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0811	0.2939
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.007	0.0811	0.1209
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.007	0.0811	1
Echinococcus granulosus	calpain 7 C02 family	0.0041	0.007	0.0104
Onchocerca volvulus		0.007	0.0811	1
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0811	0.2939
Echinococcus granulosus	cathepsin b	0.0148	0.2759	0.4113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Schistosoma mansoni	cathepsin F (C01 family)	0.007	0.0811	0.2939
Echinococcus granulosus	calpain	0.0041	0.007	0.0104
Echinococcus multilocularis	cathepsin b	0.0148	0.2759	0.4113
Brugia malayi	cathepsin B-like cysteine proteinase	0.0148	0.2759	0.2759
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0258	0.3182
Brugia malayi	Papain family cysteine protease containing protein	0.007	0.0811	0.0811
Onchocerca volvulus		0.007	0.0811	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.0811	0.0811
Trypanosoma brucei	calpain-like protein, putative	0.0041	0.007	0.086
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0743	0.0678
Echinococcus granulosus	calpain A	0.0041	0.007	0.0104
Leishmania major	cysteine peptidase A (CPA)	0.007	0.0811	1
Echinococcus granulosus	cathepsin b	0.0148	0.2759	0.4113
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0041	0.007	0.086
Brugia malayi	sulfakinin receptor protein	0.0435	1	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0049	0.0269	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1466	0.1406
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0041	0.007	0.0253
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0269	0.0201
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0258	0.0258
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0114	0.1901	0.6887
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0304	0.671	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0048	0.0258	0.0258
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0057	0.0472	0.5421
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0057	0.0472	0.5815
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0041	0.007	0.0253
Echinococcus granulosus	calpain 5	0.0041	0.007	0.0104
Echinococcus multilocularis	calpain A	0.0114	0.1901	0.2833
Plasmodium falciparum	plasmepsin II	0.0049	0.0269	0.3318
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0041	0.007	0.0253
Onchocerca volvulus		0.007	0.0811	1
Echinococcus multilocularis	cysteine protease	0.007	0.0811	0.1209
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0258	0.019
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Brugia malayi	calpain 7	0.0041	0.007	0.007
Echinococcus granulosus	calpain A	0.0114	0.1901	0.2833
Toxoplasma gondii	cathepsin CPL	0.007	0.0811	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Brugia malayi	calpain family protein 1	0.0109	0.1776	0.1776
Giardia lamblia	Cathepsin B precursor	0.0057	0.0472	0.5
Plasmodium falciparum	plasmepsin I	0.0049	0.0269	0.3318
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0148	0.2759	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.007	0.0811	0.1209
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0258	0.0258
Trypanosoma brucei	calpain-like protein, putative	0.0041	0.007	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Schistosoma mansoni	calpain-7 (C02 family)	0.0041	0.007	0.0253
Echinococcus multilocularis	cysteine protease	0.007	0.0811	0.1209
Echinococcus multilocularis	calpain 5	0.0041	0.007	0.0104
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0049	0.0269	0.0401
Schistosoma mansoni	calpain-7 (C02 family)	0.0041	0.007	0.0253
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0811	0.2939
Echinococcus multilocularis	hypothetical protein	0.0041	0.007	0.0104
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0041	0.007	0.0253
Echinococcus multilocularis	cathepsin L cysteine protease	0.007	0.0811	0.1209
Brugia malayi	Cathepsin L-like precursor	0.007	0.0811	0.0811
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0041	0.007	0.086
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0258	0.019
Loa Loa (eye worm)	hypothetical protein	0.0435	1	1
Loa Loa (eye worm)	calpain family protein 1	0.0109	0.1776	0.1719
Loa Loa (eye worm)	calpain family protein 1	0.008	0.1053	0.0991
Echinococcus multilocularis	calpain family protein 1, d	0.008	0.1053	0.157
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.007	0.0811	0.0746
Brugia malayi	calpain family protein 1	0.0109	0.1776	0.1776
Trypanosoma brucei	antigen, putative	0.0041	0.007	0.086
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.007	0.0811	1
Giardia lamblia	Cathepsin B precursor	0.0057	0.0472	0.5
Leishmania major	cathepsin L-like protease	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.2759	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0811	0.0746
Onchocerca volvulus	Cathepsin L homolog	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0049	0.0269	0.3318
Entamoeba histolytica	cysteine protease, putative	0.007	0.0811	1
Loa Loa (eye worm)	cathepsin B	0.0057	0.0472	0.0405
Schistosoma mansoni	cathepsin D (A01 family)	0.0144	0.2672	0.9682
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0041	0.007	0.0253
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.2759	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.0811	0.0811
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0114	0.1901	0.6887
Leishmania major	cathepsin L-like protease	0.007	0.0811	1
Entamoeba histolytica	cysteine proteinase, putative	0.007	0.0811	1
Onchocerca volvulus		0.007	0.0811	1
Onchocerca volvulus	Cathepsin F homolog	0.007	0.0811	1
Onchocerca volvulus		0.007	0.0811	1
Leishmania major	cathepsin L-like protease	0.007	0.0811	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0258	0.019
Schistosoma mansoni	calpain (C02 family)	0.0041	0.007	0.0253
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0048	0.0258	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.007	0.0811	0.2939
Plasmodium falciparum	plasmepsin IV	0.0049	0.0269	0.3318
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.007	0.0811	1
Trypanosoma brucei	calpain-like protein, putative	0.0041	0.007	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.0811	0.0811
Plasmodium vivax	calpain, putative	0.0041	0.007	0.086
Plasmodium vivax	aspartyl proteinase, putative	0.0049	0.0269	0.3318
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0114	0.1901	0.2833
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1776	0.1719
Entamoeba histolytica	cysteine proteinase, putative	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0057	0.0472	0.5815
Onchocerca volvulus		0.0068	0.0743	0.8766
Plasmodium vivax	plasmepsin IV, putative	0.0049	0.0269	0.3318
Echinococcus multilocularis	calpain 7 (C02 family)	0.0041	0.007	0.0104
Plasmodium vivax	vivapain-2	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.007	0.0811	1
Toxoplasma gondii	cathepsin B	0.0057	0.0472	0.3736
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0041	0.007	0.0253
Trypanosoma cruzi	cruzipain precursor, putative	0.007	0.0811	0.2939
Trypanosoma brucei	calpain-like protein, putative	0.0041	0.007	0.086
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0049	0.0269	0.0201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0109	0.1776	0.6438
Onchocerca volvulus		0.007	0.0811	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Entamoeba histolytica	cysteine proteinase, putative	0.0048	0.0258	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Brugia malayi	cathepsin L-like precursor	0.0048	0.0258	0.0258
Echinococcus granulosus	cathepsin L cysteine proteinase	0.007	0.0811	0.1209
Leishmania major	cathepsin L-like protease	0.007	0.0811	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0041	0.007	0.0253
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.2759	0.2709
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0811	0.2939
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Brugia malayi	Cathepsin L-like precursor	0.007	0.0811	0.0811
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0049	0.0269	0.0975
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Leishmania major	cathepsin L-like protease	0.007	0.0811	1
Leishmania major	cathepsin L-like protease	0.007	0.0811	1
Loa Loa (eye worm)	cysteine protease	0.007	0.0811	0.0746
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0057	0.0472	0.1709
Onchocerca volvulus	Cathepsin L homolog	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Loa Loa (eye worm)	fibroinase	0.007	0.0811	0.0746
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0304	0.671	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.2759	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.007	0.0811	1
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0041	0.007	0.0253
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.007	0.0811	0.0746
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0057	0.0472	0.1709
Schistosoma mansoni	calpain C (C02 family)	0.0041	0.007	0.0253
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.007	0.0811	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.1053	0.0991

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 5 ug/ml	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro	ChEMBL.	No reference
IC50	> 10 ug/ml	DNDI: Cytotoxicity against L929 mouse fibroblasts, 72 hour.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei gambiense
Trypanosoma brucei	ChEMBL23
Mus musculus	ChEMBL23

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: CHEMBL1860759

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 1048778