TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 943.094 | Formula: C53H62N6O10
H donors: 3 H acceptors: 6 LogP: 6.24 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CCC1=C[C@@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CCN3[C@H]4[C@@]([C@H]([C@@]2(O)CNC(=O)OCc2ccc(cc2)[N+](=O)[O-])OC(=O)C)(CC)C=CC3)C)[nH]c2c1cccc2
InChi: 1S/C53H62N6O10/c1-7-33-24-35-27-52(48(61)67-6,44-38(18-22-57(28-33)29-35)37-12-9-10-13-41(37)55-44)40-25-39-42(26-43(40)66-5)56(4)46-51(39)20-23-58-21-11-19-50(8-2,45(51)58)47(69-32(3)60)53(46,63)31-54-49(62)68-30-34-14-16-36(17-15-34)59(64)65/h9-17,19,24-26,35,45-47,55,63H,7-8,18,20-23,27-31H2,1-6H3,(H,54,62)/t35-,45-,46+,47+,50+,51+,52-,53+/m0/s1
InChiKey: JNLBHMHJXZEMNG-VBCKLTJYSA-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
Giardia lamblia	Cathepsin B precursor	0.0057	0.0935	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Echinococcus granulosus	cathepsin b	0.0149	1	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0063	0.1503	0.6659
Onchocerca volvulus		0.0071	0.2257	0.3905
Schistosoma mansoni	cathepsin F (C01 family)	0.0049	0.0075	0.0075
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.1503	0.6659
Onchocerca volvulus	Cathepsin L homolog	0.0071	0.2257	0.3905
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Brugia malayi	Cathepsin L-like precursor	0.0071	0.2257	0.2198
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0057	0.0935	0.0866
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Leishmania major	cathepsin L-like protease	0.0071	0.2257	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0105	0.5661	0.5661
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Plasmodium vivax	metacaspase 1, putative	0.0063	0.1503	0.6659
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0075	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0071	0.2257	0.2257
Onchocerca volvulus		0.0071	0.2257	0.3905
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0075	0.0332
Leishmania major	cathepsin L-like protease	0.0071	0.2257	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.5661	0.5661
Loa Loa (eye worm)	cathepsin B	0.0057	0.0935	0.0935
Toxoplasma gondii	cathepsin CPL	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Brugia malayi	Cathepsin L-like precursor	0.0071	0.2257	0.2198
Trypanosoma brucei	Metacaspase-4	0.0063	0.1503	0.4297
Schistosoma mansoni	cathepsin F (C01 family)	0.0071	0.2257	0.2257
Leishmania major	cathepsin L-like protease	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Echinococcus multilocularis	caspase	0.0138	0.8843	0.8843
Trypanosoma cruzi	cruzipain precursor, putative	0.0071	0.2257	0.2198
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0071	0.2257	0.2257
Leishmania major	cathepsin L-like protease	0.0071	0.2257	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0149	1	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0142	0.9252	0.9252
Echinococcus granulosus	cathepsin b	0.0149	1	1
Plasmodium vivax	vivapain-2	0.0071	0.2257	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0071	0.2257	0.2257
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.1503	0.6659
Echinococcus multilocularis	cathepsin b	0.0149	1	1
Echinococcus granulosus	cathepsin l1	0.0049	0.0075	0.0075
Trypanosoma brucei	metacaspase 5, putative	0.0063	0.1503	0.4297
Plasmodium falciparum	metacaspase-like protein	0.0063	0.1503	0.6659
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.1503	0.6659
Onchocerca volvulus		0.0071	0.2257	0.3905
Trypanosoma cruzi	cysteine peptidase, putative	0.0071	0.2257	0.2198
Trypanosoma cruzi	metacaspase, putative	0.0063	0.1503	0.1438
Trypanosoma brucei	metacaspase MCA2	0.0063	0.1503	0.4297
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Onchocerca volvulus	Cathepsin F homolog	0.0071	0.2257	0.3905
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0063	0.1503	0.6659
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0149	1	1
Echinococcus granulosus	caspase 2	0.0105	0.5661	0.5661
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Trypanosoma cruzi	metacaspase, putative	0.0063	0.1503	0.1438
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0071	0.2257	0.2257
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0138	0.8843	0.8843
Plasmodium vivax	vivapain-2	0.0071	0.2257	1
Echinococcus granulosus	caspase	0.0138	0.8843	0.8843
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0.2257	1
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0.2257	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Trypanosoma cruzi	metacaspase, putative	0.0063	0.1503	0.1438
Giardia lamblia	Cathepsin B precursor	0.0057	0.0935	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0075	0.0332
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Plasmodium vivax	hypothetical protein, conserved	0.0063	0.1503	0.6659
Loa Loa (eye worm)	hypothetical protein	0.0149	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Trypanosoma cruzi	cysteine peptidase, putative	0.0071	0.2257	0.2198
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0063	0.1503	0.6659
Leishmania major	cathepsin L-like protease	0.0071	0.2257	1
Brugia malayi	Cathepsin L-like precursor	0.0071	0.2257	0.2198
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Onchocerca volvulus		0.0071	0.2257	0.3905
Onchocerca volvulus		0.0071	0.2257	0.3905
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Leishmania major	cathepsin L-like protease	0.0071	0.2257	1
Onchocerca volvulus		0.0071	0.2257	0.3905
Brugia malayi	Papain family cysteine protease containing protein	0.0071	0.2257	0.2198
Leishmania major	cathepsin L-like protease	0.0071	0.2257	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0071	0.2257	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Loa Loa (eye worm)	fibroinase	0.0071	0.2257	0.2257
Trypanosoma brucei	metacaspase	0.0063	0.1503	0.4297
Trypanosoma cruzi	cysteine peptidase, putative	0.0071	0.2257	0.2198
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0071	0.2257	0.2257
Onchocerca volvulus		0.0071	0.2257	0.3905
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1503	0.1503
Leishmania major	metacaspase, putative	0.0063	0.1503	0.4297
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0075	0.0075
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0071	0.2257	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0142	0.9252	0.9252
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0071	0.2257	0.2257
Echinococcus multilocularis	cathepsin b	0.0149	1	1
Trypanosoma cruzi	metacaspase, putative	0.0063	0.1503	0.1438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0057	0.0935	0.4142
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0063	0.1503	0.1438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Echinococcus multilocularis	caspase 8	0.0063	0.1503	0.1503
Trypanosoma brucei	metacaspase MCA3	0.0063	0.1503	0.4297
Giardia lamblia	Cathepsin B precursor	0.0057	0.0935	0.5
Leishmania major	cathepsin L-like protease	0.0071	0.2257	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0071	0.2257	0.2257
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.1503	0.6659
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0071	0.2257	0.2257
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.1503	0.6659
Echinococcus multilocularis	cathepsin L cysteine protease	0.0071	0.2257	0.2257
Echinococcus multilocularis	caspase 3	0.0074	0.2592	0.2592
Brugia malayi	Cathepsin L-like precursor	0.0071	0.2257	0.2198
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Trypanosoma cruzi	metacaspase 5, putative	0.0063	0.1503	0.1438
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0057	0.0935	0.0935
Loa Loa (eye worm)	ctsf protein	0.0071	0.2257	0.2257
Plasmodium falciparum	metacaspase 1	0.0063	0.1503	0.6659
Trypanosoma cruzi	metacaspase 5, putative	0.0063	0.1503	0.1438
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Brugia malayi	Cathepsin L-like precursor	0.0071	0.2257	0.2198
Brugia malayi	Cathepsin L-like precursor	0.0071	0.2257	0.2198
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0071	0.2257	0.2257
Echinococcus granulosus	cathepsin l1	0.0071	0.2257	0.2257
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Echinococcus multilocularis	cysteine protease	0.0071	0.2257	0.2257
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0071	0.2257	1
Echinococcus multilocularis	cysteine protease	0.0071	0.2257	0.2257
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Toxoplasma gondii	cathepsin B	0.0057	0.0935	0.4142
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Loa Loa (eye worm)	cysteine protease	0.0071	0.2257	0.2257
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0071	0.2257	0.2198
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0063	0.1503	0.1503
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Onchocerca volvulus	Cell death protein 3 homolog	0.0105	0.5661	1
Echinococcus granulosus	caspase 3	0.0074	0.2592	0.2592
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Echinococcus granulosus	caspase 8	0.0063	0.1503	0.1503
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Echinococcus multilocularis	caspase 2	0.0105	0.5661	0.5661
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0138	0.8843	0.8843
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.2257	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0071	0.2257	1
Trichomonas vaginalis	conserved hypothetical protein	0.0063	0.1503	0.6659
Schistosoma mansoni	caspase-3 (C14 family)	0.0138	0.8843	0.8843
Onchocerca volvulus	Cathepsin L homolog	0.0071	0.2257	0.3905
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0063	0.1503	0.6659
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.2257	1
Entamoeba histolytica	cysteine protease, putative	0.0071	0.2257	1
Leishmania major	cysteine peptidase A (CPA)	0.0071	0.2257	1
Brugia malayi	Cell death protein 3 precursor	0.0105	0.5661	0.5628
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0138	0.8843	0.8843
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0075	0.0075

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.01 uM	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	ChEMBL.	17544278
IC50 (functional)	= 0.01 uM	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	ChEMBL.	17544278
IC50 (functional)	= 0.038 uM	Cytotoxicity against human A549 cells after 72 hrs by SRB assay	ChEMBL.	17544278
IC50 (functional)	= 0.038 uM	Cytotoxicity against human A549 cells after 72 hrs by SRB assay	ChEMBL.	17544278

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17544278

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

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 426067