TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 973.166 | Formula: C47H76N10O12
H donors: 11 H acceptors: 12 LogP: -0.77 Rotable bonds: 36
Rule of 5 violations (Lipinski): 4
SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CO)Cc1ccccc1)C(C)C)CCC(=O)N)C)CC(C)C)N)C
InChi: 1S/C47H76N10O12/c1-10-27(8)36(49)45(66)53-31(21-24(2)3)41(62)50-28(9)39(60)51-30(18-19-35(48)59)40(61)55-37(25(4)5)46(67)57-20-14-17-34(57)44(65)52-32(22-29-15-12-11-13-16-29)42(63)54-33(23-58)43(64)56-38(26(6)7)47(68)69/h11-13,15-16,24-28,30-34,36-38,58H,10,14,17-23,49H2,1-9H3,(H2,48,59)(H,50,62)(H,51,60)(H,52,65)(H,53,66)(H,54,63)(H,55,61)(H,56,64)(H,68,69)/t27-,28-,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1
InChiKey: BNNNOPCOUAIGBK-BTTDOTOKSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	major histocompatibility complex, class I, A	Starlite/ChEMBL	References

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	0.1157	0.5075	1
Brugia malayi	Cathepsin L-like precursor	0.1157	0.5075	0.5075
Leishmania major	cathepsin L-like protease	0.1157	0.5075	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0623	0.2057	0.2057
Schistosoma mansoni	cathepsin F (C01 family)	0.1157	0.5075	0.5075
Onchocerca volvulus		0.0793	0.3017	0.5946
Loa Loa (eye worm)	hypothetical protein	0.0364	0.06	0.06
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1157	0.5075	0.5075
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Brugia malayi	Cathepsin L-like precursor	0.0793	0.3017	0.3017
Entamoeba histolytica	cysteine protease, putative	0.1157	0.5075	1
Leishmania major	cathepsin L-like protease	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Plasmodium vivax	unspecified product	0.0364	0.06	0.1182
Onchocerca volvulus		0.1157	0.5075	1
Brugia malayi	Papain family cysteine protease containing protein	0.0623	0.2057	0.2057
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0364	0.06	0.06
Loa Loa (eye worm)	fibroinase	0.1157	0.5075	0.5075
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0793	0.3017	0.3017
Onchocerca volvulus	Cathepsin F homolog	0.1157	0.5075	1
Leishmania major	cathepsin L-like protease	0.1157	0.5075	1
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2029	1	1
Onchocerca volvulus		0.1157	0.5075	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0364	0.06	0.06
Leishmania major	cathepsin L-like protease	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0793	0.3017	0.5946
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Echinococcus multilocularis	cathepsin b	0.2029	1	1
Brugia malayi	Cathepsin L-like precursor	0.1157	0.5075	0.5075
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Brugia malayi	Papain family cysteine protease containing protein	0.1157	0.5075	0.5075
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Brugia malayi	cathepsin L-like precursor	0.0793	0.3017	0.3017
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Entamoeba histolytica	cysteine proteinase 2	0.0623	0.2057	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0623	0.2057	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0623	0.2057	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0623	0.2057	0.2057
Trypanosoma cruzi	cysteine peptidase, putative	0.1157	0.5075	0.5075
Entamoeba histolytica	cysteine proteinase, putative	0.1157	0.5075	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0623	0.2057	0.2057
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2029	1	1
Loa Loa (eye worm)	ctsf protein	0.1157	0.5075	0.5075
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Loa Loa (eye worm)	hypothetical protein	0.2029	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1157	0.5075	1
Plasmodium vivax	vivapain-3	0.0623	0.2057	0.4054
Echinococcus granulosus	cathepsin l1	0.1157	0.5075	0.5075
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1157	0.5075	0.5075
Echinococcus granulosus	cathepsin L	0.0623	0.2057	0.2057
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Toxoplasma gondii	cathepsin CPL	0.1157	0.5075	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1157	0.5075	0.5075
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0364	0.06	0.06
Echinococcus multilocularis	cysteine protease	0.1157	0.5075	0.5075
Plasmodium vivax	unspecified product	0.0623	0.2057	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Echinococcus multilocularis	cysteine protease	0.1157	0.5075	0.5075
Onchocerca volvulus		0.1157	0.5075	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0623	0.2057	0.2057
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0806	0.3093	0.3432
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.2029	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1157	0.5075	0.5075
Schistosoma mansoni	cathepsin s	0.0364	0.06	0.06
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1157	0.5075	0.5075
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0806	0.3093	0.3093
Echinococcus multilocularis	cathepsin L	0.0623	0.2057	0.2057
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0623	0.2057	0.4054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1157	0.5075	0.5075
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Onchocerca volvulus		0.1157	0.5075	1
Brugia malayi	Cathepsin L-like precursor	0.0793	0.3017	0.3017
Brugia malayi	Cathepsin L-like precursor	0.0364	0.06	0.06
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0806	0.3093	0.3093
Onchocerca volvulus	Cathepsin L homolog	0.1157	0.5075	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1157	0.5075	0.5075
Brugia malayi	Cathepsin L-like precursor	0.1157	0.5075	0.5075
Brugia malayi	Cathepsin L-like precursor	0.1157	0.5075	0.5075
Echinococcus granulosus	cathepsin b	0.2029	1	1
Echinococcus multilocularis	cathepsin b	0.2029	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1157	0.5075	0.5075
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Entamoeba histolytica	cysteine proteinase, putative	0.0793	0.3017	0.5946
Plasmodium vivax	vivapain-1	0.0623	0.2057	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0623	0.2057	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2029	1	1
Leishmania major	cysteine peptidase A (CPA)	0.1157	0.5075	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0623	0.2057	0.2057
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Echinococcus granulosus	cathepsin b	0.2029	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Loa Loa (eye worm)	hypothetical protein	0.0364	0.06	0.06
Onchocerca volvulus		0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1157	0.5075	0.5075
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0623	0.2057	0.2057
Brugia malayi	Cathepsin L-like precursor	0.1157	0.5075	0.5075
Plasmodium vivax	vivapain-2	0.1157	0.5075	1
Leishmania major	cathepsin L-like protease	0.1157	0.5075	1
Entamoeba histolytica	cysteine proteinase, putative	0.0623	0.2057	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.1157	0.5075	1
Giardia lamblia	Cathepsin B precursor	0.0806	0.3093	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0793	0.3017	0.3017
Leishmania major	cathepsin L-like protease	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0806	0.3093	0.6095
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0364	0.06	0.06
Trypanosoma cruzi	cysteine peptidase, putative	0.1157	0.5075	0.5075
Trypanosoma cruzi	cruzipain precursor, putative	0.1157	0.5075	0.5075
Leishmania major	cathepsin L-like protease	0.1157	0.5075	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0623	0.2057	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1157	0.5075	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1157	0.5075	1
Onchocerca volvulus		0.1157	0.5075	1
Loa Loa (eye worm)	hypothetical protein	0.0793	0.3017	0.3017
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1157	0.5075	0.5075
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1157	0.5075	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.2029	1	1
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0793	0.3017	0.3017
Loa Loa (eye worm)	cysteine protease	0.1157	0.5075	0.5075
Brugia malayi	Papain family cysteine protease containing protein	0.0623	0.2057	0.2057
Giardia lamblia	Cathepsin B precursor	0.0806	0.3093	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1157	0.5075	0.5075
Onchocerca volvulus		0.1157	0.5075	1
Loa Loa (eye worm)	hypothetical protein	0.1157	0.5075	0.5075
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Trypanosoma cruzi	cysteine protease, putative	0.0623	0.2057	0.2057
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0793	0.3017	0.3017
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0793	0.3017	0.5946
Plasmodium vivax	vivapain-2	0.1157	0.5075	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Echinococcus granulosus	cysteine protease	0.0623	0.2057	0.2057
Echinococcus granulosus	cathepsin l1	0.0793	0.3017	0.3017
Loa Loa (eye worm)	hypothetical protein	0.0364	0.06	0.06
Toxoplasma gondii	cathepsin B	0.0806	0.3093	0.6095
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Onchocerca volvulus	Cathepsin L homolog	0.1157	0.5075	1
Loa Loa (eye worm)	hypothetical protein	0.0793	0.3017	0.3017
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0623	0.2057	0.2057
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1157	0.5075	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0623	0.2057	0.2057
Leishmania major	cathepsin L-like protease	0.1157	0.5075	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0364	0.06	0.06
Loa Loa (eye worm)	cathepsin B	0.0806	0.3093	0.3093
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0623	0.2057	0.4054
Giardia lamblia	Cathepsin B precursor	0.0806	0.3093	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1157	0.5075	1
Entamoeba histolytica	cysteine proteinase, putative	0.0623	0.2057	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0623	0.2057	0.4054
Brugia malayi	Cathepsin L-like precursor	0.1157	0.5075	0.5075

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.939	MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)	ChEMBL.	11606121
Log IC50 (binding)	= 7.93900000000001	MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)	ChEMBL.	11606121

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

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 402425