TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.344 | Formula: C20H17BrN4O2S
H donors: 2 H acceptors: 2 LogP: 4.72 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NC(=O)NCc1cnc2n1c(cs2)c1ccc(cc1)Br
InChi: 1S/C20H17BrN4O2S/c1-27-17-8-6-15(7-9-17)24-19(26)22-10-16-11-23-20-25(16)18(12-28-20)13-2-4-14(21)5-3-13/h2-9,11-12H,10H2,1H3,(H2,22,24,26)
InChiKey: USYUYDDKVAMGMC-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	indoleamine 2,3-dioxygenase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	similar to indoleamine 2,3-dioxygenases	Get druggable targets OG5_130288	All targets in OG5_130288
Candida albicans	similar to indoleamine 2,3-dioxygenases	Get druggable targets OG5_130288	All targets in OG5_130288
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma japonicum	IPR000898,Indoleamine 2,3-dioxygenase,domain-containing	Get druggable targets OG5_130288	All targets in OG5_130288
Echinococcus granulosus	indoleamine 23 dioxygenase 2	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130288	All targets in OG5_130288
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130288	All targets in OG5_130288
Brugia malayi	indoleamine 2,3-dioxygenase	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma japonicum	ko:K00463 indoleamine 2,3-dioxygenase, putative	Get druggable targets OG5_130288	All targets in OG5_130288

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, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Trypanosoma cruzi	cysteine peptidase, putative	0.0491	0.1162	0.1162
Brugia malayi	Cathepsin L-like precursor	0.0491	0.1162	0.1009
Brugia malayi	Cathepsin L-like precursor	0.0351	0.0486	0.0321
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Schistosoma mansoni	hypothetical protein	0.0667	0.2011	0.1872
Giardia lamblia	Cathepsin B precursor	0.0819	0.2744	0.5
Loa Loa (eye worm)	cathepsin B	0.0819	0.2744	0.2373
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0456	0.0991	0.0991
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Brugia malayi	Papain family cysteine protease containing protein	0.0491	0.1162	0.1009
Echinococcus multilocularis	cysteine protease	0.0491	0.1162	0.1009
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0351	0.0486	0.0321
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.0667	0.2011	0.1872
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0491	0.1162	0.1009
Brugia malayi	Cathepsin L-like precursor	0.0491	0.1162	0.1009
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Onchocerca volvulus	Cathepsin L homolog	0.0491	0.1162	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Trypanosoma cruzi	cysteine peptidase, putative	0.0286	0.0171	0.0171
Giardia lamblia	Cathepsin B precursor	0.0819	0.2744	0.5
Brugia malayi	indoleamine 2,3-dioxygenase	0.0667	0.2011	0.1872
Entamoeba histolytica	cysteine proteinase, putative	0.0351	0.0486	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0491	0.1162	1
Echinococcus granulosus	cathepsin b	0.2322	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Loa Loa (eye worm)	hypothetical protein	0.0491	0.1162	0.0711
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Echinococcus multilocularis	cysteine protease	0.0491	0.1162	0.1009
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Trypanosoma cruzi	cysteine peptidase, putative	0.0596	0.1667	0.1667
Trypanosoma cruzi	cysteine proteinase, putative	0.0286	0.0171	0.0171
Schistosoma mansoni	cathepsin F (C01 family)	0.0491	0.1162	0.1009
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Onchocerca volvulus		0.0491	0.1162	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0819	0.2744	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0491	0.1162	0.1009
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Entamoeba histolytica	cysteine proteinase, putative	0.0491	0.1162	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Onchocerca volvulus		0.0491	0.1162	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0351	0.0486	0.1226
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Brugia malayi	Cathepsin L-like precursor	0.0491	0.1162	0.1009
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0491	0.1162	0.3853
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Onchocerca volvulus		0.0491	0.1162	1
Echinococcus multilocularis	cathepsin b	0.2322	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0491	0.1162	1
Brugia malayi	cathepsin L-like precursor	0.0351	0.0486	0.0321
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2322	1	1
Brugia malayi	Cathepsin L-like precursor	0.0491	0.1162	0.1009
Loa Loa (eye worm)	cysteine protease	0.0491	0.1162	0.0711
Leishmania major	cathepsin L-like protease	0.0596	0.1667	0.3193
Leishmania major	cathepsin L-like protease	0.0596	0.1667	0.3193
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Echinococcus granulosus	cathepsin b	0.2322	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0491	0.1162	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Echinococcus granulosus	cathepsin l1	0.0491	0.1162	0.1009
Entamoeba histolytica	cysteine protease, putative	0.0491	0.1162	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.2322	1	1
Brugia malayi	Cathepsin L-like precursor	0.0491	0.1162	0.1009
Leishmania major	cathepsin L-like protease	0.0596	0.1667	0.3193
Trypanosoma cruzi	cysteine protease, putative	0.0286	0.0171	0.0171
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0819	0.2744	0.2744
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0491	0.1162	1
Onchocerca volvulus		0.0491	0.1162	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Echinococcus multilocularis	cathepsin b	0.2322	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0491	0.1162	0.1009
Brugia malayi	Cathepsin L-like precursor	0.0351	0.0486	0.0321
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0491	0.1162	0.1009
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0491	0.1162	0.0711
Onchocerca volvulus		0.0491	0.1162	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2322	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0351	0.0486	0.1226
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0491	0.1162	0.1009
Onchocerca volvulus		0.0491	0.1162	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0596	0.1667	0.1667
Giardia lamblia	Cathepsin B precursor	0.0819	0.2744	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0491	0.1162	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2322	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0351	0.0486	0.0321
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Echinococcus multilocularis	cathepsin L cysteine protease	0.0491	0.1162	0.1009
Brugia malayi	Cathepsin L-like precursor	0.0491	0.1162	0.1009
Loa Loa (eye worm)	ctsf protein	0.0491	0.1162	0.0711
Plasmodium vivax	vivapain-2	0.0491	0.1162	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Onchocerca volvulus		0.0491	0.1162	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0491	0.1162	0.0711
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Schistosoma mansoni	hypothetical protein	0.0667	0.2011	0.1872
Trypanosoma cruzi	cysteine proteinase, putative	0.0286	0.0171	0.0171
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0819	0.2744	0.2618
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0819	0.2744	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491	0.1162	0.3853
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.0667	0.2011	0.1872
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Echinococcus granulosus	cathepsin l1	0.0351	0.0486	0.0321
Trypanosoma cruzi	cysteine peptidase, putative	0.0596	0.1667	0.1667
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491	0.1162	0.3853
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.0667	0.2011	0.1602
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0819	0.2744	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0596	0.1667	0.1667
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0491	0.1162	0.3853
Entamoeba histolytica	cysteine proteinase, putative	0.0491	0.1162	1
Toxoplasma gondii	cathepsin B	0.0819	0.2744	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0286	0.0171	0.0171
Loa Loa (eye worm)	fibroinase	0.0491	0.1162	0.0711
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0596	0.1667	0.5816
Loa Loa (eye worm)	hypothetical protein	0.2322	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.2322	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0491	0.1162	0.1009
Plasmodium vivax	vivapain-2	0.0491	0.1162	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.19 uM	Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins	ChEMBL.	25313323

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: CHEMBL3342400

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 935069