TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 641.619 | Formula: C31H37BrN4O4S
H donors: 2 H acceptors: 5 LogP: 7.36 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C.Br
InChi: 1S/C31H36N4O4S.BrH/c1-4-5-6-7-8-9-14-30(37)35(40(3,38)39)25-18-15-23(16-19-25)33-31-26-12-10-11-13-28(26)34-29-21-24(32-22(2)36)17-20-27(29)31;/h10-13,15-21H,4-9,14H2,1-3H3,(H,32,36)(H,33,34);1H
InChiKey: DNAMXMZBHBFKFZ-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
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0278	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0157	0.2377	0.2377
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2377	0.2377
Onchocerca volvulus	Cathepsin F homolog	0.0231	0.705	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0122	0.0196	0.0196
Loa Loa (eye worm)	ctsf protein	0.0231	0.705	0.705
Echinococcus multilocularis	cysteine protease	0.0231	0.705	0.6991
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0231	0.705	1
Echinococcus granulosus	cathepsin l1	0.0231	0.705	0.6991
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Loa Loa (eye worm)	fibroinase	0.0231	0.705	0.705
Leishmania major	cathepsin L-like protease	0.0231	0.705	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0231	0.705	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0157	0.2377	0.2377
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Brugia malayi	Cathepsin L-like precursor	0.0157	0.2377	0.2224
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2377	0.3371
Leishmania major	cathepsin L-like protease	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0231	0.705	0.6991
Leishmania major	cathepsin L-like protease	0.0231	0.705	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0122	0.0196	0.0196
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0278	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Loa Loa (eye worm)	cysteine protease	0.0231	0.705	0.705
Brugia malayi	Cathepsin L-like precursor	0.0157	0.2377	0.2224
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Onchocerca volvulus	Cathepsin L homolog	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Entamoeba histolytica	cysteine protease, putative	0.0231	0.705	1
Echinococcus granulosus	cathepsin l1	0.0157	0.2377	0.2224
Brugia malayi	Cathepsin L-like precursor	0.0231	0.705	0.6991
Onchocerca volvulus		0.0231	0.705	1
Echinococcus multilocularis	cathepsin b	0.0278	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0231	0.705	0.6991
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Brugia malayi	Cathepsin L-like precursor	0.0231	0.705	0.6991
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Brugia malayi	Cathepsin L-like precursor	0.0231	0.705	0.6991
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0122	0.0196	0.0196
Brugia malayi	Cathepsin L-like precursor	0.0231	0.705	0.6991
Echinococcus granulosus	cathepsin b	0.0278	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0122	0.0196	0.0196
Plasmodium vivax	vivapain-2	0.0231	0.705	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0231	0.705	0.705
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0278	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0122	0.0196	0.0196
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Echinococcus granulosus	cathepsin b	0.0278	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0231	0.705	0.6991
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0231	0.705	1
Giardia lamblia	Cathepsin B precursor	0.0119	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0231	0.705	0.705
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0122	0.0196	0.0196
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Entamoeba histolytica	cysteine proteinase, putative	0.0157	0.2377	0.3182
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0122	0.0196	0.0196
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Onchocerca volvulus		0.0231	0.705	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0231	0.705	0.6991
Brugia malayi	Cathepsin L-like precursor	0.0231	0.705	0.6991
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Leishmania major	cathepsin L-like protease	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2377	0.3371
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0122	0.0196	0.0278
Brugia malayi	Papain family cysteine protease containing protein	0.0231	0.705	0.6991
Entamoeba histolytica	cysteine proteinase, putative	0.0231	0.705	1
Brugia malayi	Cathepsin L-like precursor	0.0231	0.705	0.6991
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Leishmania major	cathepsin L-like protease	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2377	0.2377
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Loa Loa (eye worm)	hypothetical protein	0.0278	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0231	0.705	0.705
Leishmania major	cathepsin L-like protease	0.0231	0.705	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0278	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0231	0.705	0.6991
Trypanosoma cruzi	cysteine peptidase, putative	0.0231	0.705	0.705
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0231	0.705	0.705
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0122	0.0196	0.0278
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0231	0.705	0.6991
Giardia lamblia	Cathepsin B precursor	0.0119	0	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0231	0.705	0.705
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Echinococcus multilocularis	cysteine protease	0.0231	0.705	0.6991
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0231	0.705	0.705
Leishmania major	cathepsin L-like protease	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Leishmania major	cathepsin L-like protease	0.0231	0.705	1
Onchocerca volvulus		0.0231	0.705	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0231	0.705	0.705
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0231	0.705	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0122	0.0196	0.0196
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Entamoeba histolytica	cysteine proteinase, putative	0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0122	0.0196	0.0278
Trypanosoma cruzi	cysteine peptidase, putative	0.0231	0.705	0.705
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0278	1	1
Giardia lamblia	Cathepsin B precursor	0.0119	0	0.5
Onchocerca volvulus		0.0231	0.705	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0231	0.705	0.705
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0231	0.705	1
Onchocerca volvulus		0.0231	0.705	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2377	0.2377
Leishmania major	cysteine peptidase A (CPA)	0.0231	0.705	1
Echinococcus multilocularis	cathepsin b	0.0278	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0231	0.705	1
Toxoplasma gondii	cathepsin CPL	0.0231	0.705	1
Onchocerca volvulus		0.0231	0.705	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0157	0.2377	0.2224
Brugia malayi	cathepsin L-like precursor	0.0157	0.2377	0.2224
Onchocerca volvulus	Cathepsin L homolog	0.0231	0.705	1
Onchocerca volvulus		0.0231	0.705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0122	0.0196	0.0278
Plasmodium vivax	vivapain-2	0.0231	0.705	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 45 mg kg-1	Toxicity in ip dosed mouse assessed as optimum dose that providing maximum increase in life span administered qd for 1 to 5 days	ChEMBL.	850238

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: CHEMBL3252079

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1897546