TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 993.084 | Formula: C46H60N18O8
H donors: 9 H acceptors: 10 LogP: -2.58 Rotable bonds: 30
Rule of 5 violations (Lipinski): 3
SMILES: CN(CCCNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)C[C@H](CNC(=O)c1cc(cn1C)NC(=O)c1nc(cn1C)NC(=O)c1nccn1C)N)C
InChi: 1S/C46H60N18O8/c1-58(2)14-9-11-48-37(65)10-12-50-41(67)32-18-29(23-60(32)4)53-44(70)35-20-30(24-63(35)7)54-43(69)34-17-28(22-62(34)6)52-38(66)16-27(47)21-51-42(68)33-19-31(25-61(33)5)55-46(72)40-56-36(26-64(40)8)57-45(71)39-49-13-15-59(39)3/h13,15,17-20,22-27H,9-12,14,16,21,47H2,1-8H3,(H,48,65)(H,50,67)(H,51,68)(H,52,66)(H,53,70)(H,54,69)(H,55,72)(H,57,71)/t27-/m1/s1
InChiKey: VVPLMCVCPYNIGF-HHHXNRCGSA-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4055	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1212	0.1333	0.1333
Loa Loa (eye worm)	ctsf protein	0.1212	0.1333	0.0949
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0914	0.0424	0.0497
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1212	0.1333	0.0949
Leishmania major	cathepsin L-like protease	0.1588	0.2479	0.1591
Brugia malayi	Cathepsin L-like precursor	0.1212	0.1333	0.1333
Echinococcus granulosus	cathepsin b	0.4055	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Toxoplasma gondii	cathepsin B	0.3576	0.8538	1
Brugia malayi	Cathepsin L-like precursor	0.1212	0.1333	0.1333
Echinococcus multilocularis	cathepsin L cysteine protease	0.1212	0.1333	0.1333
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1212	0.1333	0.1333
Plasmodium vivax	vivapain-2	0.1212	0.1333	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1212	0.1333	1
Echinococcus multilocularis	cathepsin b	0.4055	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Schistosoma mansoni	cathepsin F (C01 family)	0.1212	0.1333	0.1333
Loa Loa (eye worm)	cathepsin B	0.3576	0.8538	0.8473
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4055	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Brugia malayi	Cathepsin L-like precursor	0.1212	0.1333	0.1333
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.129	0.157	0.157
Giardia lamblia	Cathepsin B precursor	0.3576	0.8538	0.5
Giardia lamblia	Cathepsin B precursor	0.3576	0.8538	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.1588	0.2479	0.2479
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Trypanosoma cruzi	cruzipain precursor, putative	0.1588	0.2479	0.2479
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Onchocerca volvulus		0.1212	0.1333	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1212	0.1333	0.1333
Echinococcus multilocularis	cathepsin L cysteine protease	0.1212	0.1333	0.1333
Brugia malayi	Cathepsin L-like precursor	0.1212	0.1333	0.1333
Echinococcus multilocularis	cysteine protease	0.1212	0.1333	0.1333
Entamoeba histolytica	cysteine proteinase, putative	0.1212	0.1333	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1588	0.2479	0.2479
Onchocerca volvulus		0.1212	0.1333	1
Echinococcus multilocularis	cysteine protease	0.1212	0.1333	0.1333
Brugia malayi	Cathepsin L-like precursor	0.1212	0.1333	0.1333
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4055	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4055	1	1
Giardia lamblia	Cathepsin B precursor	0.3576	0.8538	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Trypanosoma brucei	cysteine peptidase C (CPC)	0.3576	0.8538	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Onchocerca volvulus		0.1212	0.1333	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0914	0.0424	0.0497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1212	0.1333	0.1561
Trypanosoma cruzi	cysteine peptidase, putative	0.1212	0.1333	0.1333
Trypanosoma cruzi	cysteine peptidase, putative	0.1588	0.2479	0.2479
Onchocerca volvulus	Cathepsin L homolog	0.1212	0.1333	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1212	0.1333	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Leishmania major	cathepsin L-like protease	0.1588	0.2479	0.1591
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.3576	0.8538	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.3576	0.8538	0.8538
Brugia malayi	Cathepsin L-like precursor	0.0914	0.0424	0.0424
Onchocerca volvulus		0.1212	0.1333	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0852	0.0238	0.0238
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4055	1	1
Entamoeba histolytica	cysteine protease, putative	0.1212	0.1333	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Onchocerca volvulus	Cathepsin L homolog	0.1212	0.1333	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0914	0.0424	0.0424
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1212	0.1333	0.1561
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.3576	0.8538	0.8538
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0914	0.0424	0.0424
Onchocerca volvulus		0.1212	0.1333	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1212	0.1333	1
Loa Loa (eye worm)	fibroinase	0.1212	0.1333	0.0949
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Brugia malayi	Cathepsin L-like precursor	0.0914	0.0424	0.0424
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Brugia malayi	cathepsin L-like precursor	0.0914	0.0424	0.0424
Onchocerca volvulus		0.1212	0.1333	1
Entamoeba histolytica	cysteine proteinase, putative	0.1212	0.1333	1
Loa Loa (eye worm)	cysteine protease	0.1212	0.1333	0.0949
Loa Loa (eye worm)	hypothetical protein	0.1212	0.1333	0.0949
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.3576	0.8538	1
Onchocerca volvulus		0.1212	0.1333	1
Brugia malayi	Cathepsin L-like precursor	0.1212	0.1333	0.1333
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Plasmodium vivax	vivapain-2	0.1212	0.1333	1
Brugia malayi	Papain family cysteine protease containing protein	0.1212	0.1333	0.1333
Leishmania major	cathepsin L-like protease	0.1588	0.2479	0.1591
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1212	0.1333	0.1333
Entamoeba histolytica	cysteine proteinase, putative	0.0914	0.0424	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1212	0.1333	0.1561
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1212	0.1333	0.1561
Echinococcus granulosus	cathepsin l1	0.0914	0.0424	0.0424
Echinococcus multilocularis	cathepsin b	0.4055	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1212	0.1333	0.0949
Onchocerca volvulus	Cathepsin F homolog	0.1212	0.1333	1
Loa Loa (eye worm)	hypothetical protein	0.4055	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1212	0.1333	0.1333
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Echinococcus granulosus	cathepsin l1	0.1212	0.1333	0.1333
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1588	0.2479	0.2903
Echinococcus granulosus	cathepsin b	0.4055	1	1

Activities

No activities found for this compound.

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: CHEMBL557941

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 1054189