TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 544.681 | Formula: C33H40N2O5
H donors: 1 H acceptors: 3 LogP: 5.71 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)CCCCCOc1cccc(c1)CN(C(=O)c1ccc(cc1)c1cccc(c1)NC(=O)C)C(C)C
InChi: 1S/C33H40N2O5/c1-5-39-32(37)15-7-6-8-20-40-31-14-9-11-26(21-31)23-35(24(2)3)33(38)28-18-16-27(17-19-28)29-12-10-13-30(22-29)34-25(4)36/h9-14,16-19,21-22,24H,5-8,15,20,23H2,1-4H3,(H,34,36)
InChiKey: WPRLCYAMIVRTNJ-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
Mycobacterium leprae	Possible secreted protease	0.00792903	0.00960129	0.5
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.151424	0.272988	0.368524
Loa Loa (eye worm)	hypothetical protein	0.0069077	0.00772662	0.00772662
Echinococcus granulosus	integrin alpha 3	0.0276308	0.0457641	0.059851
Plasmodium falciparum	subtilisin-like protease 1	0.00792903	0.00960129	0.5
Brugia malayi	Kelch motif family protein	0.0843754	0.14992	0.148467
Loa Loa (eye worm)	hypothetical protein	0.00511655	0.00443895	0.00443895
Schistosoma mansoni	integrin alpha-ps	0.0144109	0.0214988	0.0339822
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.00792903	0.00960129	0.5
Loa Loa (eye worm)	hypothetical protein	0.102611	0.183392	0.183392
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.00792903	0.00960129	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.254036	0.461333	0.789126
Brugia malayi	hypothetical protein	0.0124388	0.017879	0.0162007
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0585319	0.102484	0.352645
Schistosoma mansoni	tyrosine kinase	0.00683758	0.00759793	0.010116
Trichomonas vaginalis	hypothetical protein	0.0506029	0.0879297	0.297389
Loa Loa (eye worm)	hypothetical protein	0.00750319	0.00881965	0.00881965
Loa Loa (eye worm)	hypothetical protein	0.01423	0.0211669	0.0211669
Schistosoma mansoni	hypothetical protein	0.0069077	0.00772662	0.0103369
Echinococcus granulosus	epidermal growth factor receptor	0.00683758	0.00759793	0.00800406
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.00792903	0.00960129	0.0135555
Loa Loa (eye worm)	hypothetical protein	0.254036	0.461333	0.461333
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0506029	0.0879297	0.297389
Loa Loa (eye worm)	integrin beta-2	0.547505	1	1
Echinococcus granulosus	integrin beta 2	0.404677	0.737838	1
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Brugia malayi	endoprotease bli-4 precursor	0.254036	0.461333	0.460413
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.00792903	0.00960129	0.5
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0843754	0.14992	0.14992
Echinococcus granulosus	integrin alpha ps	0.0069077	0.00772662	0.00817889
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0585319	0.102484	0.352645
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.00792903	0.00960129	0.5
Loa Loa (eye worm)	hypothetical protein	0.0282263	0.0468572	0.0468572
Loa Loa (eye worm)	hypothetical protein	0.00318998	0.000902698	0.000902698
Plasmodium vivax	subtilisin-like protease 2, putative	0.00792903	0.00960129	0.5
Loa Loa (eye worm)	TK/EGFR protein kinase	0.00683758	0.00759793	0.00759793
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Echinococcus granulosus	subfamily M12B unassigned peptidase	0.0097406	0.0129264	0.0152426
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Brugia malayi	EGF-like domain containing protein	0.01423	0.0211669	0.0194942
Echinococcus granulosus	furin	0.254036	0.461333	0.624381
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.151424	0.272988	0.368524
Leishmania major	subtilisin-like serine peptidase	0.00792903	0.00960129	0.5
Schistosoma mansoni	hypothetical protein	0.0506029	0.0879297	0.148036
Brugia malayi	ADAM-TS Spacer 1 family protein	0.00511655	0.00443895	0.00273774
Echinococcus multilocularis	Furin 1	0.0585319	0.102484	0.136902
Loa Loa (eye worm)	hypothetical protein	0.01423	0.0211669	0.0211669
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Loa Loa (eye worm)	hypothetical protein	0.00362756	0.00170588	0.00170588
Echinococcus granulosus	integrin alpha ps	0.0144109	0.0214988	0.0268878
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.00792903	0.00960129	0.0135555
Loa Loa (eye worm)	integrin alpha pat-2	0.0525414	0.0914878	0.0914878
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.151424	0.272988	1
Plasmodium vivax	subtilisin-like protease 1	0.00792903	0.00960129	0.5
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0124388	0.017879	0.0277674
Echinococcus multilocularis	epidermal growth factor receptor	0.00683758	0.00759793	0.00800406
Loa Loa (eye worm)	hypothetical protein	0.01423	0.0211669	0.0211669
Brugia malayi	proprotein convertase 2	0.161143	0.290828	0.289616
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.00792903	0.00960129	0.0079089
Loa Loa (eye worm)	hypothetical protein	0.0837266	0.148729	0.148729
Echinococcus multilocularis	fibrillin 2	0.01423	0.0211669	0.0264368
Echinococcus granulosus	fibrillin 1	0.0142774	0.0212538	0.0265549
Echinococcus multilocularis	integrin alpha ps	0.0144109	0.0214988	0.0268878
Brugia malayi	hypothetical protein	0.0837266	0.148729	0.147274
Giardia lamblia	Furin precursor putative serine protease	0.0506029	0.0879297	0.462392
Brugia malayi	angiogenesis inhibito	0.00511655	0.00443895	0.00273774
Brugia malayi	Reprolysin	0.00611304	0.00626802	0.00456994
Schistosoma mansoni	furin-1 (S08 family)	0.11054	0.197946	0.336921
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0243151	0.0396781	0.0380371
Echinococcus multilocularis	fibrillin 1	0.0156008	0.0236829	0.0298548
Echinococcus multilocularis	subfamily M12B unassigned peptidase	0.0097406	0.0129264	0.0152426
Plasmodium vivax	subtilisin-like serine protease, putative	0.00792903	0.00960129	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.151424	0.272988	1
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.00792903	0.00960129	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Brugia malayi	Integrin alpha pat-2 precursor	0.035134	0.0595363	0.0579293
Echinococcus multilocularis	neuroendocrine convertase 2	0.161143	0.290828	0.392759
Brugia malayi	Furin-like cysteine rich region family protein	0.00683758	0.00759793	0.00590212
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0506029	0.0879297	0.297389
Plasmodium falciparum	subtilisin-like protease 3	0.00792903	0.00960129	0.5
Echinococcus multilocularis	integrin alpha ps	0.0069077	0.00772662	0.00817889
Schistosoma mansoni	site-1 peptidase (S08 family)	0.00792903	0.00960129	0.0135555
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.00792903	0.00960129	0.0107255
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.00792903	0.00960129	0.5
Schistosoma mansoni	integrin alpha-ps	0.00750319	0.00881965	0.0122135
Toxoplasma gondii	hypothetical protein	0.01423	0.0211669	1
Echinococcus multilocularis	adam	0.0266688	0.0439984	0.0574524
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.00792903	0.00960129	0.5
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.00792903	0.00960129	0.0079089
Brugia malayi	celfurPC protein	0.203433	0.368451	0.367372
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Echinococcus granulosus	Furin 1	0.0585319	0.102484	0.136902
Loa Loa (eye worm)	hypothetical protein	0.01423	0.0211669	0.0211669
Echinococcus multilocularis	integrin alpha ps	0.0144109	0.0214988	0.0268878
Trichomonas vaginalis	hypothetical protein	0.01423	0.0211669	0.0439109
Echinococcus multilocularis	protein jagged 2	0.01423	0.0211669	0.0264368
Plasmodium falciparum	subtilisin-like protease 2	0.00792903	0.00960129	0.5
Loa Loa (eye worm)	proprotein convertase 2	0.0585319	0.102484	0.102484
Trichomonas vaginalis	teneurin and N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase, putative	0.01423	0.0211669	0.0439109
Loa Loa (eye worm)	hypothetical protein	0.00792903	0.00960129	0.00960129
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0506029	0.0879297	0.297389
Loa Loa (eye worm)	subtilase	0.00792903	0.00960129	0.00960129
Giardia lamblia	High cysteine membrane protein Group 2	0.0928923	0.165552	1
Brugia malayi	EGF-like domain containing protein	0.01423	0.0211669	0.0194942
Brugia malayi	Integrin beta pat-3 precursor	0.547505	1	1
Brugia malayi	EGF-like domain containing protein	0.01423	0.0211669	0.0194942
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Loa Loa (eye worm)	endoprotease bli-4	0.254036	0.461333	0.461333
Brugia malayi	EGF-like domain containing protein	0.01423	0.0211669	0.0194942
Schistosoma mansoni	site-1 peptidase (S08 family)	0.00792903	0.00960129	0.0135555
Loa Loa (eye worm)	reprolysin	0.0097406	0.0129264	0.0129264
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.00792903	0.00960129	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Echinococcus granulosus	fibrillin 2	0.01423	0.0211669	0.0264368
Brugia malayi	neuroendocrine convertase 1 precursor	0.161143	0.290828	0.289616
Loa Loa (eye worm)	hypothetical protein	0.0097406	0.0129264	0.0129264
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0097406	0.0129264	0.0192644
Echinococcus multilocularis	membrane bound transcription factor site 1	0.00792903	0.00960129	0.0107255
Brugia malayi	Subtilase family protein	0.00792903	0.00960129	0.0079089
Loa Loa (eye worm)	hypothetical protein	0.0207231	0.033085	0.033085
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.00792903	0.00960129	0.0107255
Echinococcus granulosus	adam	0.0266688	0.0439984	0.0574524
Echinococcus multilocularis		0.203433	0.368451	0.498205
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0585319	0.102484	0.352645
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Schistosoma mansoni	integrin alpha	0.035134	0.0595363	0.0992882
Loa Loa (eye worm)	hypothetical protein	0.00511655	0.00443895	0.00443895
Echinococcus granulosus	membrane bound transcription factor site 1	0.00792903	0.00960129	0.0107255
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.00857788	0.0107923	1
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.00857788	0.0107923	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0585319	0.102484	0.352645
Loa Loa (eye worm)	hypothetical protein	0.0243151	0.0396781	0.0396781
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.00857788	0.0107923	1
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0585319	0.102484	0.173024
Schistosoma mansoni	integrin beta subunit	0.320951	0.584157	1
Onchocerca volvulus		0.01423	0.0211669	1
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.00792903	0.00960129	0.5
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0097406	0.0129264	0.0192644
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0585319	0.102484	0.352645
Trichomonas vaginalis	conserved hypothetical protein	0.0506029	0.0879297	0.297389
Echinococcus multilocularis	integrin beta 2	0.404677	0.737838	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0585319	0.102484	0.352645
Brugia malayi	ADAMTS-like protease	0.00511655	0.00443895	0.00273774
Echinococcus multilocularis	integrin alpha 3	0.0276308	0.0457641	0.059851
Echinococcus granulosus	neuroendocrine convertase 2	0.161143	0.290828	0.392759

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 15.015 uM	Antimalarial activity against chloroquine-resistant Plasmodium falciparum 3D7 incubated for 72 hrs by DNA staining based MARK1 growth inhibition assay	ChEMBL.	22727641
EC50 (ADMET)	> 26.0417 uM	Cytotoxicity against human HepG2 cells after 72 hrs by resazurin dye based CellTiterGlo reagent assay	ChEMBL.	22727641

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	22727641

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: CHEMBL2049212

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 1653279