TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.432 | Formula: C16H17BrN4S3
H donors: 2 H acceptors: 0 LogP: 4.74 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)SCc1cccc2c1sc1c2cccc1CSC(=N)N.Br
InChi: 1S/C16H16N4S3.BrH/c17-15(18)21-7-9-3-1-5-11-12-6-2-4-10(8-22-16(19)20)14(12)23-13(9)11;/h1-6H,7-8H2,(H3,17,18)(H3,19,20);1H
InChiKey: GVKGXYWAAXJGAF-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	solute carrier family 11 (proton-coupled divalent metal ion transporter), member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_127097	All targets in OG5_127097
Mycobacterium tuberculosis	Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP)	Get druggable targets OG5_127097	All targets in OG5_127097
Candida albicans	one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans	Get druggable targets OG5_127097	All targets in OG5_127097
Schistosoma mansoni	divalent metal transporter DMT1B	Get druggable targets OG5_127097	All targets in OG5_127097
Schistosoma mansoni	divalent metal transporter DMT1B	Get druggable targets OG5_127097	All targets in OG5_127097
Schistosoma japonicum	ko:K03322 metal ion transporter, Nramp family, putative	Get druggable targets OG5_127097	All targets in OG5_127097
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127097	All targets in OG5_127097
Echinococcus granulosus	divalent metal transporter DMT1B	Get druggable targets OG5_127097	All targets in OG5_127097
Toxoplasma gondii	divalent metal transporter, putative	Get druggable targets OG5_127097	All targets in OG5_127097
Mycobacterium ulcerans	manganese transport protein MntH	Get druggable targets OG5_127097	All targets in OG5_127097
Plasmodium falciparum	transporter, putative	Get druggable targets OG5_127097	All targets in OG5_127097
Plasmodium berghei	transporter, putative	Get druggable targets OG5_127097	All targets in OG5_127097
Candida albicans	one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans	Get druggable targets OG5_127097	All targets in OG5_127097
Candida albicans	one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans	Get druggable targets OG5_127097	All targets in OG5_127097
Candida albicans	one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans	Get druggable targets OG5_127097	All targets in OG5_127097
Candida albicans	probable NRAMP divalent cation transporter similar to S. cerevisiae SMF3 (YLR034C) vacuolar metal transporter	Get druggable targets OG5_127097	All targets in OG5_127097
Onchocerca volvulus	Protein Malvolio homolog	Get druggable targets OG5_127097	All targets in OG5_127097
Brugia malayi	NRAMP-like transporter K11G12.4	Get druggable targets OG5_127097	All targets in OG5_127097
Echinococcus multilocularis	divalent metal transporter DMT1B	Get druggable targets OG5_127097	All targets in OG5_127097
Mycobacterium leprae	DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP)	Get druggable targets OG5_127097	All targets in OG5_127097
Plasmodium knowlesi	transporter, putative	Get druggable targets OG5_127097	All targets in OG5_127097
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127097	All targets in OG5_127097
Plasmodium yoelii	putative metal ion transporter	Get druggable targets OG5_127097	All targets in OG5_127097
Plasmodium vivax	metal transporter, putative	Get druggable targets OG5_127097	All targets in OG5_127097
Candida albicans	probable NRAMP divalent cation transporter similar to S. cerevisiae SMF3 (YLR034C) vacuolar metal transporter	Get druggable targets OG5_127097	All targets in OG5_127097

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 F (C01 family)	0.0194	0.5141	0.5141
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Onchocerca volvulus		0.0194	0.5141	1
Plasmodium vivax	vivapain-3	0.0104	0.1657	0.3224
Onchocerca volvulus	Cathepsin L homolog	0.0194	0.5141	1
Echinococcus granulosus	cathepsin l1	0.0194	0.5141	0.5082
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2766	0.2766
Onchocerca volvulus		0.0194	0.5141	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.032	1	1
Loa Loa (eye worm)	hypothetical protein	0.032	1	1
Leishmania major	cathepsin L-like protease	0.0194	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Giardia lamblia	Cathepsin B precursor	0.0129	0.2597	0.5
Onchocerca volvulus		0.0194	0.5141	1
Echinococcus granulosus	cathepsin l1	0.0133	0.2766	0.2677
Onchocerca volvulus		0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0121	0.0121
Trypanosoma cruzi	cysteine peptidase, putative	0.0194	0.5141	0.5141
Schistosoma mansoni	divalent metal transporter DMT1B	0.0065	0.0121	0.0121
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0194	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Echinococcus multilocularis	cathepsin b	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0129	0.2597	0.2697
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.032	1	1
Plasmodium vivax	unspecified product	0.0104	0.1657	0.3224
Trypanosoma cruzi	cysteine proteinase, putative	0.0104	0.1657	0.1657
Leishmania major	cathepsin L-like protease	0.0194	0.5141	1
Loa Loa (eye worm)	cathepsin B	0.0129	0.2597	0.2597
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0133	0.2766	0.3182
Brugia malayi	Papain family cysteine protease containing protein	0.0104	0.1657	0.1657
Trypanosoma cruzi	cysteine peptidase, putative	0.0194	0.5141	0.5141
Leishmania major	cathepsin L-like protease	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Plasmodium vivax	vivapain-2	0.0194	0.5141	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0194	0.5141	1
Brugia malayi	Cathepsin L-like precursor	0.0194	0.5141	0.5141
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0121	0.0121
Brugia malayi	Cathepsin L-like precursor	0.0194	0.5141	0.5141
Leishmania major	cathepsin L-like protease	0.0194	0.5141	1
Plasmodium vivax	metal transporter, putative	0.0065	0.0121	0.0236
Onchocerca volvulus		0.0133	0.2766	0.5268
Onchocerca volvulus		0.0194	0.5141	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0133	0.2766	0.2766
Trypanosoma cruzi	cruzipain precursor, putative	0.0194	0.5141	0.5141
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0194	0.5141	0.5082
Entamoeba histolytica	cysteine proteinase, putative	0.0133	0.2766	0.3182
Mycobacterium ulcerans	manganese transport protein MntH	0.0065	0.0121	0.5
Loa Loa (eye worm)	ctsf protein	0.0194	0.5141	0.5141
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.032	1	1
Leishmania major	cathepsin L-like protease	0.0194	0.5141	1
Entamoeba histolytica	cysteine proteinase, putative	0.0194	0.5141	1
Loa Loa (eye worm)	fibroinase	0.0194	0.5141	0.5141
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0129	0.2597	0.2597
Trypanosoma cruzi	cysteine proteinase, putative	0.0104	0.1657	0.1657
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0194	0.5141	0.5082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Toxoplasma gondii	cathepsin B	0.0129	0.2597	0.4932
Brugia malayi	Cathepsin L-like precursor	0.0133	0.2766	0.2766
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0133	0.2766	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0133	0.2766	0.2766
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0194	0.5141	0.5141
Brugia malayi	Papain family cysteine protease containing protein	0.0194	0.5141	0.5141
Leishmania major	cathepsin L-like protease	0.0194	0.5141	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2766	0.2766
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0104	0.1657	0.1657
Trypanosoma cruzi	cysteine peptidase, putative	0.0104	0.1657	0.1657
Brugia malayi	Cathepsin L-like precursor	0.0194	0.5141	0.5141
Brugia malayi	Papain family cysteine protease containing protein	0.0104	0.1657	0.1657
Brugia malayi	cathepsin L-like precursor	0.0133	0.2766	0.2766
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0133	0.2766	0.2766
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Leishmania major	cathepsin L-like protease	0.0194	0.5141	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0104	0.1657	0.1657
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0129	0.2597	0.2697
Schistosoma mansoni	cathepsin F (C01 family)	0.0194	0.5141	0.5141
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0104	0.1657	0.1657
Brugia malayi	NRAMP-like transporter K11G12.4	0.0065	0.0121	0.0121
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0129	0.2597	0.2597
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Toxoplasma gondii	cathepsin CPL	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0194	0.5141	0.5082
Loa Loa (eye worm)	cysteine protease	0.0194	0.5141	0.5141
Trypanosoma cruzi	cysteine peptidase, putative	0.0194	0.5141	0.5141
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Leishmania major	cysteine peptidase A (CPA)	0.0194	0.5141	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0194	0.5141	0.5141
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Echinococcus granulosus	cathepsin L	0.0104	0.1657	0.1555
Echinococcus multilocularis	cysteine protease	0.0194	0.5141	0.5082
Leishmania major	cathepsin L-like protease	0.0194	0.5141	1
Brugia malayi	Cathepsin L-like precursor	0.0133	0.2766	0.2766
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0104	0.1657	0.306
Onchocerca volvulus	Cathepsin F homolog	0.0194	0.5141	1
Plasmodium vivax	vivapain-1	0.0104	0.1657	0.3224
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Entamoeba histolytica	cysteine proteinase, putative	0.0194	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0194	0.5141	0.5082
Echinococcus granulosus	cathepsin b	0.032	1	1
Brugia malayi	Cathepsin L-like precursor	0.0194	0.5141	0.5141
Echinococcus multilocularis	cathepsin b	0.032	1	1
Giardia lamblia	Cathepsin B precursor	0.0129	0.2597	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0194	0.5141	0.5141
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0104	0.1657	0.1657
Echinococcus multilocularis	cathepsin L	0.0104	0.1657	0.1555
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Giardia lamblia	Cathepsin B precursor	0.0129	0.2597	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Echinococcus granulosus	cathepsin b	0.032	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0194	0.5141	0.5082
Brugia malayi	Cathepsin L-like precursor	0.0194	0.5141	0.5141
Brugia malayi	Cathepsin L-like precursor	0.0194	0.5141	0.5141
Entamoeba histolytica	cysteine protease, putative	0.0194	0.5141	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Loa Loa (eye worm)	hypothetical protein	0.0194	0.5141	0.5141
Trypanosoma cruzi	cysteine protease, putative	0.0104	0.1657	0.1657
Onchocerca volvulus		0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0194	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0194	0.5141	1
Echinococcus granulosus	cysteine protease	0.0104	0.1657	0.1555
Onchocerca volvulus	Cathepsin L homolog	0.0194	0.5141	1
Onchocerca volvulus		0.0194	0.5141	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2766	0.2766
Schistosoma mansoni	divalent metal transporter DMT1B	0.0065	0.0121	0.0121
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0194	0.5141	1
Echinococcus multilocularis	cysteine protease	0.0194	0.5141	0.5082
Plasmodium vivax	vivapain-2	0.0194	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.5141	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0104	0.1657	0.1555
Echinococcus multilocularis	cathepsin L cysteine protease	0.0194	0.5141	0.5082

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Inhibition of NRAMP1 expressed in CHO cells	ChEMBL.	22749870
Papp (ADMET)	< 0.1 ucm/s	Apparent permeability across apical to basolateral side in human Caco2 cells	ChEMBL.	22749870

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: CHEMBL2058880

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 1664014