TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 622.337 | Formula: C25H18Br2N8S
H donors: 0 H acceptors: 5 LogP: 6.13 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: Brc1ccc(cc1)n1nnc(c1)CN(c1nc2c(s1)cccc2)Cc1nnn(c1)c1ccc(cc1)Br
InChi: 1S/C25H18Br2N8S/c26-17-5-9-21(10-6-17)34-15-19(29-31-34)13-33(25-28-23-3-1-2-4-24(23)36-25)14-20-16-35(32-30-20)22-11-7-18(27)8-12-22/h1-12,15-16H,13-14H2
InChiKey: ZWKKHOCABHMJFN-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
Onchocerca volvulus		0.0059	0.1128	0.1406
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.1139	1
Brugia malayi	Pre-SET motif family protein	0.003	0.0237	0.0237
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.2336	0.5
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0617	0.0389
Brugia malayi	Carboxylesterase family protein	0.0059	0.1128	0.1128
Schistosoma mansoni	hypothetical protein	0.0041	0.057	0.0341
Schistosoma mansoni	patched 1	0.0042	0.0617	0.0389
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0078	0.1717	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0078	0.1717	0.1545
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.01	0.2383	0.2198
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1128	0.1128
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.1717	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1128	0.1128
Loa Loa (eye worm)	hypothetical protein	0.0349	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.1128	0.0912
Brugia malayi	CHE-14 protein	0.0042	0.0617	0.0617
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.0892	0.0703
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0237	0.0568
Brugia malayi	Probable ClpP-like protease	0.0078	0.1717	0.1717
Schistosoma mansoni	hypothetical protein	0.0041	0.057	0.0341
Onchocerca volvulus		0.0059	0.1128	0.1406
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1717	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.1128	0.0912
Brugia malayi	Carboxylesterase family protein	0.0349	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0059	0.1128	0.9537
Echinococcus multilocularis	carboxylesterase 5A	0.0349	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0059	0.1128	0.9537
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0078	0.1717	0.1515
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0617	0.0422
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0799	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1717	0.1717
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1128	0.1128
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1128	0.1128
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1139	0.0924
Echinococcus granulosus	para nitrobenzyl esterase	0.0059	0.1128	0.0943
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0617	0.0617
Echinococcus granulosus	neuroligin	0.0059	0.1128	0.0943
Onchocerca volvulus		0.0059	0.1128	0.1406
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.1128	0.0912
Brugia malayi	Carboxylesterase family protein	0.0059	0.1128	0.1128
Loa Loa (eye worm)	carboxylesterase	0.0059	0.1128	0.1128
Schistosoma mansoni	gliotactin	0.0059	0.1128	0.0912
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0059	0.1128	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1128	0.1128
Echinococcus granulosus	acetylcholinesterase	0.0349	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0237	0.0237
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.0892	0.0671
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1717	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1717	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0059	0.1128	0.0943
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1139	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1128	0.1128
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0059	0.1128	0.0858
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1139	0.0924
Trichomonas vaginalis	spcc417.12 protein, putative	0.0059	0.1128	0.0858
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1139	0.5
Echinococcus granulosus	expressed conserved protein	0.0093	0.2154	0.1991
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.2336	0.2177
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1717	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1717	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0349	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0349	1	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0078	0.1717	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0141	0.3629	0.3497
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0237	0.0034
Schistosoma mansoni	acetylcholinesterase	0.0059	0.1128	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0349	1	1
Echinococcus granulosus	acetylcholinesterase	0.0349	1	1
Brugia malayi	Carboxylesterase family protein	0.0059	0.1128	0.1128
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0059	0.1128	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1128	0.1128
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.1717	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0059	0.1128	0.0912
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.0892	0.4744
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0617	0.0422
Schistosoma mansoni	BC026374 protein (S09 family)	0.0059	0.1128	0.0912
Trichomonas vaginalis	set domain proteins, putative	0.0237	0.6572	1
Brugia malayi	Pre-SET motif family protein	0.0208	0.5692	0.5692
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1139	0.0955
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.2336	0.215
Schistosoma mansoni	hypothetical protein	0.0041	0.057	0.0341
Schistosoma mansoni	peptidase Clp (S14 family)	0.0078	0.1717	0.1515
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0059	0.1128	0.9537
Echinococcus granulosus	BC026374 protein S09 family	0.0059	0.1128	0.0943
Loa Loa (eye worm)	carboxylesterase	0.0349	1	1
Brugia malayi	hypothetical protein	0.0059	0.1128	0.1128
Onchocerca volvulus		0.0059	0.1128	0.1406
Echinococcus multilocularis	neuroligin	0.0059	0.1128	0.0912
Onchocerca volvulus		0.0059	0.1128	0.1406
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0059	0.1128	0.0912
Echinococcus granulosus	carboxylesterase 5A	0.0349	1	1
Onchocerca volvulus		0.0237	0.6572	1
Echinococcus multilocularis	acetylcholinesterase	0.0349	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1139	0.0924
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.2336	0.2336
Schistosoma mansoni	hypothetical protein	0.0041	0.057	0.0341
Echinococcus multilocularis	acetylcholinesterase	0.0349	1	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1717	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2336	0.2336
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1139	0.0194
Echinococcus multilocularis	expressed conserved protein	0.0093	0.2154	0.1963
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1139	0.6317
Brugia malayi	Carboxylesterase family protein	0.0059	0.1128	0.1128
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1717	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0141	0.3629	0.3474
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0208	0.5692	0.5692
Echinococcus multilocularis	protein patched	0.0042	0.0617	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0908	0.0908
Plasmodium vivax	SET domain protein, putative	0.003	0.0237	0.0568
Loa Loa (eye worm)	carboxylesterase	0.0059	0.1128	0.1128
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1139	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0617	0.0617

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 1.56 ug ml-1	Antifungal activity against Cryptococcus neoformans clinical isolate after 18 to 24 hrs by micro-dilution method	ChEMBL.	23567952
MIC (functional)	= 6.25 ug ml-1	Antifungal activity against Candida albicans ATCC 90028 after 18 to 24 hrs by micro-dilution metho	ChEMBL.	23567952
MIC (functional)	> 100 ug ml-1	Antimicrobial activity against Escherichia coli ATCC 35218 after 18 to 24 hrs by micro-dilution method	ChEMBL.	23567952

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: CHEMBL2376958

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1762041