TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.516 | Formula: C28H25N3O4
H donors: 3 H acceptors: 5 LogP: 4.62 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H](NC(=O)c1cccc(c1C)C)Cc1ccc(cc1)NC(=O)c1ccnc2c1cccc2
InChi: 1S/C28H25N3O4/c1-17-6-5-8-21(18(17)2)26(32)31-25(28(34)35)16-19-10-12-20(13-11-19)30-27(33)23-14-15-29-24-9-4-3-7-22(23)24/h3-15,25H,16H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)/t25-/m0/s1
InChiKey: LDZWZJLGJLMJSF-VWLOTQADSA-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	0.0136	0.0693	0.1173
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0136	0.0693	0.0693
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.3054	0.5172
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0136	0.0693	0.1173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Loa Loa (eye worm)	ctsf protein	0.0136	0.0693	0.1173
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0113	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0185	0.216	1
Trypanosoma brucei	Peptide deformylase 2	0.0172	0.1753	1
Loa Loa (eye worm)	cysteine protease	0.0136	0.0693	0.1173
Leishmania major	cathepsin L-like protease	0.0136	0.0693	0.395
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Echinococcus multilocularis	cathepsin L cysteine protease	0.0136	0.0693	0.3206
Echinococcus granulosus	cathepsin b	0.0185	0.216	1
Leishmania major	cathepsin L-like protease	0.0136	0.0693	0.395
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Onchocerca volvulus		0.0136	0.0693	0.2539
Brugia malayi	Cathepsin L-like precursor	0.0136	0.0693	0.1173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Loa Loa (eye worm)	fibroinase	0.0136	0.0693	0.1173
Echinococcus multilocularis	cathepsin L cysteine protease	0.0136	0.0693	0.3206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Brugia malayi	cathepsin B-like cysteine proteinase	0.0185	0.216	0.3659
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Schistosoma mansoni	cathepsin F (C01 family)	0.0136	0.0693	0.3206
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.5904	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0136	0.0693	0.3206
Brugia malayi	Cathepsin L-like precursor	0.0136	0.0693	0.1173
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Onchocerca volvulus	Glucosylceramidase homolog	0.0205	0.2727	1
Leishmania major	cathepsin L-like protease	0.0136	0.0693	0.395
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.5904	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0136	0.0693	0.3206
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0185	0.216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Trypanosoma cruzi	cysteine peptidase, putative	0.0136	0.0693	0.3206
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.5904	1
Leishmania major	cathepsin L-like protease	0.0136	0.0693	0.395
Echinococcus multilocularis	cysteine protease	0.0136	0.0693	0.3206
Trypanosoma cruzi	cysteine peptidase, putative	0.0136	0.0693	0.3206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0136	0.0693	0.3206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	0.5904	1
Brugia malayi	Cathepsin L-like precursor	0.0136	0.0693	0.1173
Entamoeba histolytica	cysteine proteinase, putative	0.0136	0.0693	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0136	0.0693	0.3206
Loa Loa (eye worm)	hypothetical protein	0.0185	0.216	0.3659
Leishmania major	cathepsin L-like protease	0.0136	0.0693	0.395
Onchocerca volvulus	Cathepsin F homolog	0.0136	0.0693	0.2539
Leishmania major	polypeptide deformylase-like protein, putative	0.0172	0.1753	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0136	0.0693	0.3206
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0136	0.0693	0.0693
Brugia malayi	Cathepsin L-like precursor	0.0136	0.0693	0.1173
Trypanosoma cruzi	cruzipain precursor, putative	0.0136	0.0693	0.3206
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0172	0.1753	0.8116
Brugia malayi	Cathepsin L-like precursor	0.0136	0.0693	0.1173
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.5904	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0136	0.0693	0.3206
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2727	0.4619
Onchocerca volvulus		0.0136	0.0693	0.2539
Echinococcus granulosus	cathepsin l1	0.0136	0.0693	0.3206
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Toxoplasma gondii	cathepsin CPL	0.0136	0.0693	0.0693
Onchocerca volvulus	Cathepsin L homolog	0.0136	0.0693	0.2539
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2727	0.4619
Leishmania major	cathepsin L-like protease	0.0136	0.0693	0.395
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.3054	0.5172
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0185	0.216	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0312	0.5904	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0136	0.0693	0.3206
Onchocerca volvulus		0.0136	0.0693	0.2539
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Leishmania major	cysteine peptidase A (CPA)	0.0136	0.0693	0.395
Echinococcus multilocularis	cathepsin b	0.0185	0.216	1
Onchocerca volvulus		0.0136	0.0693	0.2539
Treponema pallidum	polypeptide deformylase (def)	0.045	1	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0172	0.1753	0.8116
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0185	0.216	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2727	0.4619
Leishmania major	cathepsin L-like protease	0.0136	0.0693	0.395
Mycobacterium ulcerans	peptide deformylase	0.045	1	0.5
Leishmania major	cathepsin L-like protease	0.0136	0.0693	0.395
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0185	0.216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0136	0.0693	0.1173
Onchocerca volvulus		0.0136	0.0693	0.2539
Toxoplasma gondii	hypothetical protein	0.045	1	1
Plasmodium vivax	peptide deformylase, putative	0.045	1	1
Plasmodium falciparum	peptide deformylase	0.045	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.5904	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.5904	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Plasmodium vivax	vivapain-2	0.0136	0.0693	0.0693
Brugia malayi	Papain family cysteine protease containing protein	0.0136	0.0693	0.1173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Echinococcus multilocularis	cysteine protease	0.0136	0.0693	0.3206
Echinococcus granulosus	cathepsin b	0.0185	0.216	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0136	0.0693	0.395
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Echinococcus multilocularis	cathepsin b	0.0185	0.216	1
Entamoeba histolytica	cysteine protease, putative	0.0136	0.0693	1
Entamoeba histolytica	cysteine proteinase, putative	0.0136	0.0693	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0136	0.0693	0.0693
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0172	0.1753	0.8116
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2727	0.4619
Onchocerca volvulus	Cathepsin L homolog	0.0136	0.0693	0.2539
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0693	0.1173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2727	0.4619
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0136	0.0693	0.1173
Trypanosoma brucei	Polypeptide deformylase 1	0.0172	0.1753	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2727	0.4619
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.2727	0.4619
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0172	0.1753	0.8116
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.045	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.045	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.0136	0.0693	0.1173
Plasmodium vivax	vivapain-2	0.0136	0.0693	0.0693
Onchocerca volvulus		0.0136	0.0693	0.2539
Onchocerca volvulus		0.0136	0.0693	0.2539
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0136	0.0693	0.1173
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0136	0.0693	0.1173
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.0693	0.1173

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 31 %	Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 activity in ELISA assay, at 10 nM concentration	ChEMBL.	12039589

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 66316