TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 512.445 | Formula: C24H30BrN7O
H donors: 1 H acceptors: 4 LogP: 3.92 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1ncc(c(n1)N([C@@H]1CCC[C@H]1C)NC(=O)c1ccc(cc1)CN1CCN(CC1)C)Br
InChi: 1S/C24H30BrN7O/c1-17-4-3-5-21(17)32(23-20(25)15-27-22(14-26)28-23)29-24(33)19-8-6-18(7-9-19)16-31-12-10-30(2)11-13-31/h6-9,15,17,21H,3-5,10-13,16H2,1-2H3,(H,29,33)/t17-,21-/m1/s1
InChiKey: AFFWQKUUWMFEHF-DYESRHJHSA-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
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Trypanosoma brucei	heat shock protein, putative	0.0120555	0.131628	1
Trichomonas vaginalis	heat shock protein, putative	0.00954938	0.0804885	0.611483
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Plasmodium vivax	heat shock protein 86, putative	0.0120555	0.131628	1
Echinococcus granulosus	Excitatory amino acid transporter	0.0325737	0.550328	0.542138
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Trypanosoma brucei	heat shock protein, putative	0.0120555	0.131628	1
Trichomonas vaginalis	heat shock protein, putative	0.00954938	0.0804885	0.611483
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0167821	0.228082	0.214022
Leishmania major	heat shock protein, putative	0.0115257	0.120819	0.904961
Brugia malayi	Excitatory amino acid transporter	0.0325737	0.550328	1
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0325737	0.550328	0.542138
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0115257	0.120819	0.104805
Trichomonas vaginalis	heat shock protein, putative	0.00820073	0.0529677	0.402403
Brugia malayi	Cache domain containing protein	0.00739393	0.0365039	0.0349636
Echinococcus granulosus	sodium:dicarboxylate symporter	0.0325737	0.550328	0.542138
Echinococcus granulosus	heat shock protein 90	0.0120555	0.131628	0.115812
Trypanosoma brucei	heat shock protein 84, putative	0.0115257	0.120819	0.904961
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.00954938	0.0804885	0.550381
Trypanosoma brucei	Heat shock protein 83, putative	0.0120555	0.131628	1
Plasmodium falciparum	endoplasmin, putative	0.00820073	0.0529677	0.393988
Treponema pallidum	glutamate transporter	0.0125496	0.141712	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.00954938	0.0804885	0.117573
Entamoeba histolytica	heat shock protein 90, putative	0.0120555	0.131628	1
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Echinococcus multilocularis	Excitatory amino acid transporter	0.0325737	0.550328	0.542138
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Giardia lamblia	Grp94/Hsp90	0.00954938	0.0804885	0.482533
Echinococcus granulosus	Excitatory amino acid transporter	0.0325737	0.550328	0.542138
Plasmodium vivax	kinesin-5	0.00721248	0.0328011	0.238623
Plasmodium falciparum	heat shock protein 90, putative	0.0114362	0.118991	0.902639
Trypanosoma cruzi	heat shock protein 90, putative	0.00945981	0.0786607	0.536909
Schistosoma mansoni	heat shock protein	0.0115257	0.120819	0.12328
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0120555	0.131628	1
Treponema pallidum	glutamate/aspartate transporter	0.0125496	0.141712	1
Plasmodium vivax	thioredoxin reductase, putative	0.00648166	0.0178879	0.123729
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0167821	0.228082	0.214022
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Plasmodium vivax	glutathione reductase, putative	0.00648166	0.0178879	0.123729
Echinococcus multilocularis	endoplasmin	0.00954938	0.0804885	0.0637408
Echinococcus multilocularis	heat shock protein	0.0120555	0.131628	0.115812
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0120555	0.131628	1
Echinococcus granulosus	neutral amino acid transporter	0.0325737	0.550328	0.542138
Plasmodium vivax	heat shock protein 90, putative	0.0115257	0.120819	0.91672
Loa Loa (eye worm)	heat shock protein 75	0.0115257	0.120819	0.193319
Onchocerca volvulus	Excitatory amino acid transporter homolog	0.0325737	0.550328	1
Trypanosoma brucei	heat shock protein 90, putative	0.0120555	0.131628	1
Loa Loa (eye worm)	endoplasmin	0.0120555	0.131628	0.213621
Echinococcus granulosus	endoplasmin	0.00954938	0.0804885	0.0637408
Brugia malayi	Kinesin motor domain containing protein	0.00721248	0.0328011	0.0280093
Echinococcus granulosus	excitatory amino acid transporter 2	0.0325737	0.550328	0.542138
Mycobacterium ulcerans	heat shock protein 90	0.00954938	0.0804885	0.5
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0325737	0.550328	0.542138
Loa Loa (eye worm)	heat shock protein 90	0.0120555	0.131628	0.213621
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0120555	0.131628	1
Toxoplasma gondii	thioredoxin reductase	0.00648166	0.0178879	0.123729
Loa Loa (eye worm)	hypothetical protein	0.00739393	0.0365039	0.0349636
Trypanosoma cruzi	Heat shock protein 83, putative	0.0120555	0.131628	1
Trypanosoma cruzi	trypanothione reductase, putative	0.00648166	0.0178879	0.00557767
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.00954938	0.0804885	0.5
Plasmodium falciparum	heat shock protein 90	0.0120555	0.131628	1
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.0125496	0.141712	0.148304
Entamoeba histolytica	heat shock protein 90, putative	0.0120555	0.131628	1
Toxoplasma gondii	heat shock protein 75, putative	0.0115257	0.120819	0.91672
Trypanosoma cruzi	heat shock protein 85, putative	0.0120555	0.131628	1
Echinococcus multilocularis	heat shock protein 90	0.00945981	0.0786607	0.0618797
Giardia lamblia	Heat shock protein HSP 90-alpha	0.00945981	0.0786607	0.464038
Echinococcus multilocularis	Excitatory amino acid transporter	0.0325737	0.550328	0.542138
Plasmodium vivax	endoplasmin, putative	0.0120555	0.131628	1
Trypanosoma cruzi	heat shock protein, putative	0.0115257	0.120819	0.905491
Echinococcus granulosus	heat shock protein 90	0.00945981	0.0786607	0.0618797
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0160202	0.212533	0.233127
Trypanosoma cruzi	heat shock protein 90, putative	0.0120555	0.131628	1
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Schistosoma mansoni	serine-rich repeat protein	0.00862625	0.0616509	0.0524151
Plasmodium falciparum	kinesin-5	0.00721248	0.0328011	0.238623
Schistosoma mansoni	hypothetical protein	0.00862625	0.0616509	0.0524151
Brugia malayi	Endoplasmin precursor	0.0120555	0.131628	0.213621
Brugia malayi	heat shock protein 90	0.0120555	0.131628	0.213621
Trypanosoma brucei	heat shock protein, putative	0.0120555	0.131628	1
Trypanosoma brucei	heat shock protein, putative	0.0120555	0.131628	1
Loa Loa (eye worm)	kinesin-like protein KLP2	0.00721248	0.0328011	0.0280093
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.00815587	0.0520523	0.0409188
Echinococcus granulosus	neutral amino acid transporter A	0.0325737	0.550328	0.542138
Plasmodium falciparum	glutathione reductase	0.00648166	0.0178879	0.123729
Trypanosoma brucei	heat shock protein, putative	0.0120555	0.131628	1
Echinococcus granulosus	kinesin family 1	0.0546097	1	1
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0125496	0.141712	0.126079
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Plasmodium falciparum	thioredoxin reductase	0.00648166	0.0178879	0.123729
Echinococcus multilocularis	heat shock protein 90	0.0120555	0.131628	0.115812
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0325737	0.550328	0.542138
Echinococcus multilocularis	neutral amino acid transporter A	0.0325737	0.550328	0.542138
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Mycobacterium tuberculosis	Probable C4-dicarboxylate-transport transmembrane protein DctA	0.0325737	0.550328	1
Schistosoma mansoni	heat shock protein	0.0120555	0.131628	0.136227
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Schistosoma mansoni	heat shock protein	0.0120555	0.131628	0.136227
Chlamydia trachomatis	glutamate symporter	0.0325737	0.550328	1
Toxoplasma gondii	kinesin motor domain-containing protein	0.00721248	0.0328011	0.238623
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	0.0325737	0.550328	0.637704
Echinococcus multilocularis	neutral amino acid transporter A	0.0325737	0.550328	0.542138
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	0.0325737	0.550328	1
Toxoplasma gondii	heat shock protein HSP90	0.0120555	0.131628	1
Echinococcus multilocularis	neutral amino acid transporter A	0.0325737	0.550328	0.542138
Trichomonas vaginalis	heat shock protein, putative	0.0120555	0.131628	1
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Schistosoma mansoni	kinesin eg-5	0.00721248	0.0328011	0.0178616
Trichomonas vaginalis	heat shock protein, putative	0.00945981	0.0786607	0.597597
Trichomonas vaginalis	endoplasmin, putative	0.00820073	0.0529677	0.402403
Trypanosoma brucei	heat shock protein, putative	0.0120555	0.131628	1
Echinococcus multilocularis	excitatory amino acid transporter 3	0.0325737	0.550328	0.542138
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.00945981	0.0786607	0.0618797
Entamoeba histolytica	kinesin, putative	0.00721248	0.0328011	0.238623
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0115257	0.120819	0.104805
Echinococcus granulosus	excitatory amino acid transporter 2	0.0325737	0.550328	0.542138
Echinococcus granulosus	excitatory amino acid transporter 3	0.0325737	0.550328	0.542138
Echinococcus granulosus	neutral amino acid transporter A	0.0325737	0.550328	0.542138
Echinococcus multilocularis	kinesin family 1	0.0546097	1	1
Trypanosoma brucei	heat shock protein, putative	0.0120555	0.131628	1
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0367232	0.635004	0.628356
Trypanosoma cruzi	heat shock protein 85, putative	0.00945981	0.0786607	0.536909
Echinococcus granulosus	heat shock protein	0.0120555	0.131628	0.115812
Loa Loa (eye worm)	excitatory amino acid transporter	0.0325737	0.550328	1
Leishmania major	heat shock protein 83-1	0.0120555	0.131628	1
Schistosoma mansoni	hypothetical protein	0.0473972	0.85282	1
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.0125496	0.141712	0.148304
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0325737	0.550328	0.542138
Toxoplasma gondii	heat shock protein 90, putative	0.0120555	0.131628	1
Schistosoma mansoni	endoplasmin	0.0120555	0.131628	0.136227
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0125496	0.141712	0.126079
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0367232	0.635004	0.628356
Schistosoma mansoni	endoplasmin	0.0120555	0.131628	0.136227
Trypanosoma brucei	heat shock protein 90, putative	0.0120555	0.131628	1
Brugia malayi	Hsp90 protein	0.0115257	0.120819	0.193319
Trypanosoma brucei	heat shock protein, putative	0.0120555	0.131628	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.005 uM	Antiplasmodial activity against Plasmodium falciparum W2 after 48 hrs	ChEMBL.	20672841

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	20672841

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: CHEMBL1214918

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1162341