TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.751 | Formula: C20H22BrClNO2-
H donors: 1 H acceptors: 0 LogP: 3.78 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cccc(c1)CNC1C2C3C4C1C1C5(C2C(C3)C41)OCCO5.[Cl-]
InChi: 1S/C20H22BrNO2.ClH/c21-10-3-1-2-9(6-10)8-22-19-15-11-7-12-14-13(11)16(19)18(14)20(17(12)15)23-4-5-24-20;/h1-3,6,11-19,22H,4-5,7-8H2;1H/p-1
InChiKey: IFJQYQMCHKKKBH-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
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0336	0.2614	1
Loa Loa (eye worm)	nuclear factor I	0.0024	0.0035	0.0069
Trichomonas vaginalis	set domain proteins, putative	0.023	0.1738	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.035	0.2011
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0035	0.0125	0.0189
Schistosoma mansoni	hypothetical protein	0.0085	0.0538	0.3005
Entamoeba histolytica	hypothetical protein	0.0108	0.0734	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0344	0.1982
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0078	0.0297
Loa Loa (eye worm)	hypothetical protein	0.011	0.0744	0.1469
Brugia malayi	Latrophilin receptor protein 2	0.0085	0.0538	0.0744
Schistosoma mansoni	smad	0.0043	0.0194	0.1086
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0078	0.0137
Echinococcus multilocularis	geminin	0.0164	0.1197	0.1804
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0104	0.0694	0.9451
Loa Loa (eye worm)	hypothetical protein	0.0183	0.1349	0.2663
Entamoeba histolytica	hypothetical protein	0.0108	0.0734	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0013	0.0025
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0594	0.0895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.03	0.1727
Brugia malayi	Intermediate filament tail domain containing protein	0.0236	0.1789	0.2477
Brugia malayi	Pre-SET motif family protein	0.0029	0.0078	0.0107
Brugia malayi	MH2 domain containing protein	0.0632	0.5066	0.7012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0569	0.3273
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0694	0.3993
Brugia malayi	acetyltransferase, GNAT family protein	0.0141	0.1001	0.1385
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0078	0.0434
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.03	0.1727
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0114	0.078	0.1175
Echinococcus granulosus	intermediate filament protein	0.0236	0.1789	0.3152
Loa Loa (eye worm)	hypothetical protein	0.0267	0.2049	0.4044
Echinococcus multilocularis	GPCR, family 2	0.0085	0.0538	0.081
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0041	0.018	0.0689
Loa Loa (eye worm)	MH2 domain-containing protein	0.0632	0.5066	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0126	0.0883	0.1223
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0475	0.2731
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0049	0.0243	0.0691
Loa Loa (eye worm)	Smad1	0.0043	0.0194	0.0384
Echinococcus granulosus	tumor protein p63	0.0706	0.5677	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.0412	0.2372
Loa Loa (eye worm)	hypothetical protein	0.0445	0.3515	0.6938
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0594	0.3321
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.3515	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.018	0.1036
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.0594	0.0822
Echinococcus granulosus	smad	0.0043	0.0194	0.0342
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0125	0.072
Echinococcus multilocularis	Smad4	0.0043	0.0194	0.0293
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.0968	0.1705
Onchocerca volvulus		0.023	0.1738	0.1673
Schistosoma mansoni	hypothetical protein	0.0085	0.0538	0.3005
Schistosoma mansoni	hypothetical protein	0.0164	0.1197	0.6692
Brugia malayi	Smad1	0.0043	0.0194	0.0269
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0104	0.0694	0.1974
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.3515	1
Echinococcus granulosus	GPCR family 2	0.0085	0.0538	0.0947
Loa Loa (eye worm)	intermediate filament protein	0.0236	0.1789	0.3532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0519	0.2985
Loa Loa (eye worm)	MH1 domain-containing protein	0.0043	0.0194	0.0384
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0022	0.0018	0.0071
Giardia lamblia	Telomerase catalytic subunit	0.0336	0.2614	1
Echinococcus multilocularis	smad	0.0043	0.0194	0.0293
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0267	0.2049	0.2836
Loa Loa (eye worm)	hypothetical protein	0.0114	0.078	0.1539
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0475	0.2731
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.3515	0.4865
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0344	0.1982
Brugia malayi	MH2 domain containing protein	0.0043	0.0194	0.0269
Schistosoma mansoni	lamin	0.0236	0.1789	1
Echinococcus multilocularis	musashi	0.0236	0.1789	0.2696
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0035	0.0069
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0594	0.0895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0068	0.039
Schistosoma mansoni	hypothetical protein	0.0108	0.0734	0.4104
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0104	0.0694	0.1678
Giardia lamblia	GTOR	0.0104	0.0694	0.2203
Schistosoma mansoni	cellular tumor antigen P53	0.0103	0.0693	0.3872
Schistosoma mansoni	Smad4	0.0043	0.0194	0.1086
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0126	0.0883	0.1744
Brugia malayi	latrophilin 2 splice variant baaae	0.0183	0.1349	0.1868
Echinococcus granulosus	mothers against decapentaplegic 5	0.0043	0.0194	0.0342
Schistosoma mansoni	hypothetical protein	0.0085	0.0538	0.3005
Brugia malayi	MH2 domain containing protein	0.0043	0.0194	0.0269
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0041	0.018	0.0404
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0043	0.0194	0.0342
Schistosoma mansoni	hypothetical protein	0.0183	0.1349	0.7541
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0267	0.2049	0.4044
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0694	0.3993
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.0018	0.0106
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0078	0.0434
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0125	0.0173
Schistosoma mansoni	smad1 5 8 and	0.0043	0.0194	0.1086
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0104	0.0694	0.0961
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.3515	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0035	0.0125	0.0356
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.018	0.0317
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0108	0.0734	0.1107
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.018	0.1036
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0085	0.0538	0.081
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0104	0.0694	0.9451
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0085	0.0538	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0018	0.0036
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0475	0.2731
Brugia malayi	hypothetical protein	0.0108	0.0734	0.1016
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0085	0.0538	0.1061
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.035	0.2011
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0475	0.2731
Leishmania major	telomerase reverse transcriptase, putative	0.0336	0.2614	0.7342
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0035	0.0125	0.0699
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0035	0.0125	0.0356
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0114	0.078	0.1374
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0475	0.2731
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0693	0.1367
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.1507	0.2976
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0519	0.2985
Trypanosoma brucei	telomerase reverse transcriptase	0.0336	0.2614	0.7436
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.03	0.1727
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0104	0.0694	0.1974
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.03	0.1723
Brugia malayi	MH1 domain containing protein	0.0043	0.0194	0.0269
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0035	0.0125	0.022
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0104	0.0694	0.1678
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0694	0.3993
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0085	0.0538	0.081
Loa Loa (eye worm)	acetyltransferase	0.0141	0.1001	0.1975
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0069	0.0121
Echinococcus multilocularis	lamin	0.0236	0.1789	0.2696
Schistosoma mansoni	smad1 5 8 and	0.0043	0.0194	0.1086
Echinococcus granulosus	lamin dm0	0.0236	0.1789	0.3152
Brugia malayi	MH1 domain containing protein	0.0043	0.0194	0.0269
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0043	0.0194	0.1086
Schistosoma mansoni	fkbp-rapamycin associated protein	0.002	0.000000010029	0.000000056055
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0082	0.052	0.1164
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0043	0.0194	0.0551
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0152	0.2064
Toxoplasma gondii	RNA-directed DNA polymerase	0.0336	0.2614	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0267	0.2049	0.2836
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0822	0.6636	1
Brugia malayi	MH1 domain containing protein	0.0024	0.0035	0.0049
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0125	0.072
Brugia malayi	Telomerase reverse transcriptase	0.0893	0.7224	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.03	0.1723
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0104	0.0694	0.1974
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0104	0.0694	0.1222
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.035	0.2011
Loa Loa (eye worm)	transcription factor SMAD2	0.0632	0.5066	1
Echinococcus multilocularis	tumor protein p63	0.0706	0.5677	0.8555
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0067	0.0394	0.2265
Schistosoma mansoni	hypothetical protein	0.0085	0.0538	0.3005
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0336	0.2614	0.7436
Schistosoma mansoni	smad1 5 8 and	0.0043	0.0194	0.1086
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.03	0.1723
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0475	0.2731
Echinococcus multilocularis	lamin dm0	0.0236	0.1789	0.2696
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0594	0.3321
Brugia malayi	Pre-SET motif family protein	0.0202	0.1507	0.2087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.03	0.1727
Echinococcus granulosus	lamin	0.0236	0.1789	0.3152
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0035	0.0125	0.0356
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0085	0.0538	0.0744
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0519	0.2985
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.0125	0.0247
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0336	0.2614	0.7436
Echinococcus granulosus	geminin	0.0164	0.1197	0.2109
Onchocerca volvulus		0.0103	0.0693	0.062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0125	0.072
Echinococcus granulosus	Smad4	0.0043	0.0194	0.0342
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0043	0.0194	0.0293
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0078	0.0434
Loa Loa (eye worm)	MH2 domain-containing protein	0.0043	0.0194	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0538	0.1061
Entamoeba histolytica	hypothetical protein	0.0108	0.0734	1
Schistosoma mansoni	lamin	0.0236	0.1789	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0108	0.0734	0.1294
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0141	0.1001	0.5593
Plasmodium falciparum	telomerase reverse transcriptase	0.0336	0.2614	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0104	0.0694	0.1974
Schistosoma mansoni	intermediate filament proteins	0.0236	0.1789	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0035	0.0125	0.0356
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0082	0.052	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0475	0.2731
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0041	0.018	0.0689
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0078	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0232	0.1753	0.3461
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0085	0.0538	0.0947
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0141	0.1001	0.1508
Onchocerca volvulus		0.0236	0.1789	0.1725
Schistosoma mansoni	transcription factor LCR-F1	0.0108	0.0734	0.4104
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0519	0.2985
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0125	0.072
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1789	0.3532
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0078	0.0434
Trypanosoma cruzi	target of rapamycin kinase 3	0.0082	0.052	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.0519	0.2985
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0594	0.1047
Onchocerca volvulus		0.0236	0.1789	0.1725
Loa Loa (eye worm)	phosphatidylinositol 3	0.0104	0.0694	0.137
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0043	0.0194	0.0293
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0594	0.1047
Entamoeba histolytica	hypothetical protein	0.0108	0.0734	1
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1717	0.339
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.0594	0.1173
Brugia malayi	MH1 domain containing protein	0.0024	0.0035	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0078	0.0153
Loa Loa (eye worm)	hypothetical protein	0.011	0.0744	0.1469
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0594	0.3321
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0104	0.0694	0.1046
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0077	0.0475	0.1816
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0078	0.0117
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0104	0.0694	0.3879
Brugia malayi	intermediate filament protein	0.0236	0.1789	0.2477
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0236	0.1789	0.3532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0125	0.072
Schistosoma mansoni	hypothetical protein	0.0164	0.1197	0.6692

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6.9 nM	Binding affinity towards sigma receptor in guinea pig brain membrane was determined by using [3H]-DTG as the radioligand	ChEMBL.	No reference
Ki (binding)	> 10 uM	Binding affinity towards NMDA receptor ion channel (PCP site) was determined	ChEMBL.	No reference

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: 359449

Bibliographic References

No literature references available for this target.

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Detailed information for compound 269768