TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 581.448 | Formula: C29H32BrN3Se
H donors: 0 H acceptors: 0 LogP: 5.3 Rotable bonds: 2
Rule of 5 violations (Lipinski): 2
SMILES: CN(c1cccc(c1)c1c2ccc(=[N+](C)C)cc2[se]c2c1cc1CCCN3c1c2CCC3)C.[Br-]
InChi: 1S/C29H32N3Se.BrH/c1-30(2)21-10-5-8-19(16-21)27-23-13-12-22(31(3)4)18-26(23)33-29-24-11-7-15-32-14-6-9-20(28(24)32)17-25(27)29;/h5,8,10,12-13,16-18H,6-7,9,11,14-15H2,1-4H3;1H/q+1;/p-1
InChiKey: TUBUVORFIUBOSM-UHFFFAOYSA-M

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
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0109	0.2969	0.8807
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.0946	0.0855
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.1198	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0	0.5
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0022	0.0099	0.083
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.1198	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0214	0.0214
Leishmania major	trypanothione reductase	0.0048	0.0946	0.7702
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0022	0.0099	0.083
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0025	0.0188	0.0089
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1003	0.0912
Entamoeba histolytica	hypothetical protein	0.0039	0.0649	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.056	0.056
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0214	0.0238
Schistosoma mansoni	hypothetical protein	0.0039	0.0649	0.0555
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.0946	0.0946
Schistosoma mansoni	tar DNA-binding protein	0.02	0.5983	0.5943
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0649	0.0555
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0214	0.2093
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0214	0.0238
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1003	0.0912
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.0946	0.2805
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0214	0.0238
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.02	0.5983	0.5983
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0214	0.1046
Mycobacterium tuberculosis	Probable dehydrogenase	0.0109	0.2969	0.8807
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.1198	1
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0362	0.2393
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0362	0.2393
Entamoeba histolytica	hypothetical protein	0.0024	0.0174	0.1358
Plasmodium falciparum	thioredoxin reductase	0.0048	0.0946	0.7893
Loa Loa (eye worm)	glutaminase 2	0.0291	0.9013	0.9013
Entamoeba histolytica	hypothetical protein	0.0039	0.0649	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1112	0.1112
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0.0099	0.5
Brugia malayi	hypothetical protein	0.0039	0.0649	0.0616
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0362	0.2393
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0109	0.2969	0.8807
Brugia malayi	glutaminase DH11.1	0.0291	0.9013	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0649	1
Plasmodium falciparum	importin beta, putative	0.003	0.0362	0.3025
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0109	0.2969	0.8726
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0174	0.0679
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0174	0.0084
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1112	0.1136
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0214	0.0238
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0214	0.0129
Entamoeba histolytica	hypothetical protein	0.0039	0.0649	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0109	0.2969	0.8807
Echinococcus multilocularis	snurportin 1	0.0321	1	1
Schistosoma mansoni	tar DNA-binding protein	0.02	0.5983	0.5943
Brugia malayi	hypothetical protein	0.0055	0.1198	0.1233
Loa Loa (eye worm)	hypothetical protein	0.003	0.0362	0.0362
Echinococcus granulosus	importin subunit beta 1	0.003	0.0362	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0214	0.0214
Brugia malayi	Importin beta-1 subunit	0.003	0.0362	0.0295
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0214	0.2093
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0214	0.0636
Toxoplasma gondii	LsmAD domain-containing protein	0.0055	0.1198	1
Loa Loa (eye worm)	RNA binding protein	0.02	0.5983	0.5983
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0214	0.2093
Loa Loa (eye worm)	glutathione reductase	0.0048	0.0946	0.0946
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0214	0.0238
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1003	0.1003
Brugia malayi	RNA, U transporter 1	0.0085	0.2199	0.2355
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0025	0.0188	0.0089
Schistosoma mansoni	hypothetical protein	0.0321	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1003	0.0912
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0214	0.0238
Schistosoma mansoni	glutaminase	0.0291	0.9013	0.9003
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1198	0.1198
Echinococcus granulosus	tar DNA binding protein	0.02	0.5983	0.5943
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1003	0.0912
Plasmodium vivax	glutathione reductase, putative	0.0048	0.0946	0.7893
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.056	0.0517
Mycobacterium tuberculosis	Probable oxidoreductase	0.0121	0.3371	1
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0362	0.0266
Schistosoma mansoni	tar DNA-binding protein	0.02	0.5983	0.5943
Schistosoma mansoni	hypothetical protein	0.0036	0.056	0.0465
Onchocerca volvulus		0.0026	0.0214	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0649	0.0555
Brugia malayi	hypothetical protein	0.0036	0.0549	0.0504
Trichomonas vaginalis	glutaminase, putative	0.0291	0.9013	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.0946	0.7702
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.0946	0.7893
Schistosoma mansoni	tar DNA-binding protein	0.02	0.5983	0.5943
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0321	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0121	0.3371	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0121	0.3371	1
Brugia malayi	RNA binding protein	0.02	0.5983	0.6601
Echinococcus multilocularis	tar DNA binding protein	0.02	0.5983	0.5943
Schistosoma mansoni	hypothetical protein	0.0025	0.0188	0.0089
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1003	0.0912
Toxoplasma gondii	thioredoxin reductase	0.0048	0.0946	0.7702
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0174	0.0679
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0174	0.0084
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1112	0.1136
Brugia malayi	TAR-binding protein	0.02	0.5983	0.6601
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1003	0.0912
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.1198	1
Schistosoma mansoni	importin beta-1	0.003	0.0362	0.0266
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0214	0.0238
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0214	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0214	0.0214
Leishmania major	hypothetical protein, conserved	0.0055	0.1198	1
Trypanosoma brucei	trypanothione reductase	0.0048	0.0946	0.7702
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.0946	0.0855
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0214	0.1046
Brugia malayi	Thioredoxin reductase	0.0048	0.0946	0.0949
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0649	0.0555
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0214	0.0636
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0109	0.2969	0.8807
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0174	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.02	0.5983	0.5943
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1003	0.1013
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0214	0.1046
Loa Loa (eye worm)	TAR-binding protein	0.02	0.5983	0.5983
Brugia malayi	RNA recognition motif domain containing protein	0.02	0.5983	0.6601
Trypanosoma brucei	PAB1-binding protein , putative	0.0055	0.1198	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1003	0.0912
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0214	0.0238
Brugia malayi	glutathione reductase	0.0048	0.0946	0.0949
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0121	0.3371	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0055	0.1198	1
Mycobacterium ulcerans	glutaminase	0.0291	0.9013	1
Loa Loa (eye worm)	glutaminase	0.0291	0.9013	0.9013
Plasmodium falciparum	glutathione reductase	0.0048	0.0946	0.7893
Mycobacterium tuberculosis	Probable reductase	0.0109	0.2969	0.8807
Plasmodium vivax	importin-beta 2, putative	0.003	0.0362	0.3025
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0214	0.0129
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1112	0.1112

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 23.6 uM	Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells	ChEMBL.	19402665

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: CHEMBL522966

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 1021378