TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 451.399 | Formula: C25H27BrN2O
H donors: 0 H acceptors: 1 LogP: 6.46 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc2c(c1)cccc2)C[n+]1ccn(c1)C12CC3CC(C2)CC(C1)C3.[Br-]
InChi: 1S/C25H27N2O.BrH/c28-24(23-6-5-21-3-1-2-4-22(21)12-23)16-26-7-8-27(17-26)25-13-18-9-19(14-25)11-20(10-18)15-25;/h1-8,12,17-20H,9-11,13-16H2;1H/q+1;/p-1
InChiKey: ISEXYOFTAWIXJM-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	Probable fructose-bisphosphate aldolase Fba	0.0125	0.1979	1
Onchocerca volvulus		0.0025	0.0307	0.0621
Schistosoma mansoni	hypothetical protein	0.003	0.0385	0.0385
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0014	0.0126	0.0126
Entamoeba histolytica	hypothetical protein	0.0031	0.0413	0.0991
Schistosoma mansoni	hypothetical protein	0.0357	0.5881	0.5881
Leishmania major	telomerase reverse transcriptase, putative	0.0082	0.1267	1
Brugia malayi	MH2 domain containing protein	0.0104	0.1636	0.4594
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0255	0.417	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0043	0.0617	0.1732
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0007	0.0005	0.0005
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0105	0.1643	0.819
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0365	0.6023	0.6023
Plasmodium falciparum	thioredoxin reductase	0.0014	0.0126	0.0996
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0014	0.0126	0.0126
Schistosoma mansoni	cpg binding protein	0.0026	0.0331	0.0331
Brugia malayi	latrophilin 2 splice variant baaae	0.003	0.0385	0.1083
Brugia malayi	MH2 domain containing protein	0.0007	0.0005	0.0015
Brugia malayi	Cache domain containing protein	0.0074	0.1122	0.315
Echinococcus granulosus	mothers against decapentaplegic 5	0.0007	0.0005	0.0005
Mycobacterium tuberculosis	Probable reductase	0.0094	0.1467	0.7238
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0105	0.1643	0.3447
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0255	0.417	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0014	0.0117	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0617	0.377
Brugia malayi	Thioredoxin reductase	0.0041	0.0579	0.1626
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0025	0.0307	0.1876
Schistosoma mansoni	cpg binding protein	0.0025	0.0307	0.0307
Echinococcus multilocularis	smad	0.0007	0.0005	0.0005
Treponema pallidum	NADH oxidase	0.0014	0.0126	0.0303
Schistosoma mansoni	smad1 5 8 and	0.0007	0.0005	0.0005
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0041	0.0579	0.2445
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0125	0.1979	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0041	0.0579	0.397
Loa Loa (eye worm)	thioredoxin reductase	0.0041	0.0579	0.354
Leishmania major	trypanothione reductase	0.0041	0.0579	0.397
Plasmodium falciparum	telomerase reverse transcriptase	0.0082	0.1267	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0105	0.1643	0.819
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0255	0.417	1
Plasmodium falciparum	glutathione reductase	0.0014	0.0126	0.0996
Entamoeba histolytica	hypothetical protein	0.0031	0.0413	0.0991
Schistosoma mansoni	microtubule-associated protein tau	0.0602	1	1
Trichomonas vaginalis	mercuric reductase, putative	0.0014	0.0126	0.0303
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0166	0.2677	0.2677
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0082	0.1267	1
Trichomonas vaginalis	glutathione reductase, putative	0.0014	0.0126	0.0303
Plasmodium vivax	glutathione reductase, putative	0.0041	0.0579	0.4571
Loa Loa (eye worm)	transcription factor SMAD2	0.0104	0.1636	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0014	0.0126	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0041	0.0579	0.4571
Schistosoma mansoni	cpg binding protein	0.0026	0.0331	0.0331
Echinococcus granulosus	GPCR family 2	0.0014	0.0117	0.0117
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0031	0.0413	0.0413
Echinococcus granulosus	dnaJ subfamily B	0.0357	0.5881	0.5881
Schistosoma mansoni	hypothetical protein	0.0031	0.0413	0.0413
Mycobacterium tuberculosis	Probable dehydrogenase	0.0094	0.1467	0.7238
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0255	0.417	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0007	0.0005	0.0032
Schistosoma mansoni	transcription factor LCR-F1	0.0031	0.0413	0.0413
Giardia lamblia	Telomerase catalytic subunit	0.0082	0.1267	0.2821
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0014	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1122	0.6858
Toxoplasma gondii	RNA-directed DNA polymerase	0.0082	0.1267	1
Brugia malayi	Latrophilin receptor protein 2	0.0014	0.0117	0.0329
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0255	0.417	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0014	0.0126	0.0996
Schistosoma mansoni	smad1 5 8 and	0.0007	0.0005	0.0005
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0014	0.0126	0.0996
Schistosoma mansoni	serine-rich repeat protein	0.0086	0.1328	0.1328
Echinococcus granulosus	Smad4	0.0007	0.0005	0.0005
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0255	0.417	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0014	0.0117	0.0329
Toxoplasma gondii	NADPH-glutathione reductase	0.0014	0.0126	0.0996
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0014	0.0126	0.0354
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0014	0.0126	0.0126
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0016	0.0016
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0014	0.0126	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0043	0.0617	0.377
Entamoeba histolytica	hypothetical protein	0.0031	0.0413	0.0991
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0031	0.0413	0.0413
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0014	0.0117	0.0117
Treponema pallidum	fructose-bisphosphate aldolase	0.0255	0.417	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0007	0.0005	0.0032
Schistosoma mansoni	hypothetical protein	0.016	0.2576	0.2576
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0094	0.1467	0.7238
Echinococcus granulosus	smad	0.0007	0.0005	0.0005
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0041	0.0579	0.0579
Brugia malayi	glutathione reductase	0.0041	0.0579	0.1626
Loa Loa (eye worm)	glutathione reductase	0.0041	0.0579	0.354
Schistosoma mansoni	hypothetical protein	0.016	0.2576	0.2576
Echinococcus multilocularis	cpg binding protein	0.0026	0.0331	0.0331
Brugia malayi	MH2 domain containing protein	0.0007	0.0005	0.0015
Echinococcus granulosus	thioredoxin glutathione reductase	0.0041	0.0579	0.0579
Brugia malayi	Telomerase reverse transcriptase	0.0219	0.3561	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0043	0.0617	0.1732
Schistosoma mansoni	Smad4	0.0007	0.0005	0.0005
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0007	0.0005	0.0005
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0125	0.1979	1
Brugia malayi	Smad1	0.0007	0.0005	0.0015
Schistosoma mansoni	hypothetical protein	0.0086	0.1328	0.1328
Brugia malayi	CXXC zinc finger family protein	0.0025	0.0307	0.0862
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0255	0.417	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0255	0.417	1
Brugia malayi	hypothetical protein	0.0031	0.0413	0.1161
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.008	0.1236	0.1236
Brugia malayi	MH1 domain containing protein	0.0007	0.0005	0.0015
Echinococcus granulosus	cpg binding protein	0.0026	0.0331	0.0331
Trypanosoma brucei	telomerase reverse transcriptase	0.0082	0.1267	1
Trypanosoma brucei	trypanothione reductase	0.0041	0.0579	0.397
Plasmodium falciparum	glutathione reductase	0.0041	0.0579	0.4571
Schistosoma mansoni	hypothetical protein	0.0014	0.0117	0.0117
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0094	0.1467	0.7238
Brugia malayi	MH1 domain containing protein	0.0007	0.0005	0.0015
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.003	0.0385	0.2357
Loa Loa (eye worm)	Smad1	0.0007	0.0005	0.0032
Giardia lamblia	Fructose-bisphosphate aldolase	0.0255	0.417	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0014	0.0126	0.0996
Loa Loa (eye worm)	MH2 domain-containing protein	0.0104	0.1636	1
Echinococcus multilocularis	microtubule associated protein 2	0.0602	1	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0082	0.1267	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0255	0.417	1
Schistosoma mansoni	hypothetical protein	0.0014	0.0117	0.0117
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0015	0.0041
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.001	0.0062	0.0175
Schistosoma mansoni	hypothetical protein	0.0014	0.0117	0.0117
Toxoplasma gondii	thioredoxin reductase	0.0041	0.0579	0.4571
Echinococcus multilocularis	dnaJ subfamily B	0.0357	0.5881	0.5881
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0082	0.1267	1
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0365	0.6023	0.6023
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0014	0.0117	0.0117
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0105	0.1643	0.819
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.001	0.0062	0.0175
Echinococcus multilocularis	geminin	0.016	0.2576	0.2576
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0117	0.0716
Schistosoma mansoni	hypothetical protein	0.0014	0.0117	0.0117
Echinococcus multilocularis	Smad4	0.0007	0.0005	0.0005
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0053	0.0779	0.0779
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0007	0.0005	0.0005
Schistosoma mansoni	smad1 5 8 and	0.0007	0.0005	0.0005
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0047	0.0683	0.5395
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0014	0.0117	0.0117
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0255	0.417	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0014	0.0126	0.0996
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0014	0.0126	0.0996
Echinococcus multilocularis	GPCR, family 2	0.0014	0.0117	0.0117
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0166	0.2677	0.2677
Plasmodium falciparum	thioredoxin reductase	0.0041	0.0579	0.4571
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0007	0.0005	0.0005
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0014	0.0126	0.5
Echinococcus granulosus	geminin	0.016	0.2576	0.2576
Entamoeba histolytica	hypothetical protein	0.0031	0.0413	0.0991
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0301	0.4941	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0094	0.1467	0.7238
Schistosoma mansoni	smad	0.0007	0.0005	0.0005
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0094	0.1467	0.7238
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0159	0.2563	0.2563
Loa Loa (eye worm)	histone methyltransferase	0.0008	0.0016	0.0099

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.8 uM	Cytotoxicity against human Hep2 cells by MTT assay	ChEMBL.	19269816
IC50 (functional)	= 3.4 uM	Cytotoxicity against human K562 cells by MTT assay	ChEMBL.	19269816
IC50 (functional)	= 4 uM	Cytotoxicity against human SKOV3 cells by MTT assay	ChEMBL.	19269816
IC50 (functional)	= 4.2 uM	Cytotoxicity against human HL60 cells by MTT assay	ChEMBL.	19269816
IC50 (functional)	= 6.4 uM	Cytotoxicity against human A431 cells by MTT assay	ChEMBL.	19269816
IC50 (functional)	= 7.7 uM	Cytotoxicity against human SMMC7721 cells by MTT assay	ChEMBL.	19269816
IC50 (functional)	= 12.8 uM	Cytotoxicity against human MKN28 cells by MTT assay	ChEMBL.	19269816

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19269816

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: CHEMBL475402

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 980422