TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.239 | Formula: C16H19BrN2
H donors: 2 H acceptors: 0 LogP: 4.03 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C=CCCC[C@@H]1NCCc2c1[nH]c1c2ccc(c1)Br
InChi: 1S/C16H19BrN2/c1-2-3-4-5-14-16-13(8-9-18-14)12-7-6-11(17)10-15(12)19-16/h2,6-7,10,14,18-19H,1,3-5,8-9H2/t14-/m0/s1
InChiKey: UCPVQKIECQFIDV-AWEZNQCLSA-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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.0835	0.0781
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.0835	0.0781
Trypanosoma cruzi	prenyl protein specific carboxyl methyltransferase, putative	0.092	1	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0059	0.5
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.0055	0.0465	0.0408
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0088	0.0029
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0055	0.0465	0.0408
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0088	0.0029
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0088	0.0029
Plasmodium falciparum	importin beta, putative	0.0028	0.0171	0.0112
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0064	0.0005
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0064	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1466	0.1415
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0064	0.0005
Leishmania major	GTP-binding protein, putative	0.0021	0.0088	0.0029
Entamoeba histolytica	prenyl cysteine carboxyl methyltransferase, putative	0.092	1	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0064	0.0064
Entamoeba histolytica	rodhanase-like domain containing protein	0.0055	0.0465	0.0408
Brugia malayi	RNA, U transporter 1	0.0081	0.0749	0.0694
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0417	0.0361
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0064	0.0064
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0304	0.3205	0.3164
Giardia lamblia	Isoprenylcysteine carboxyl methyltransferase	0.092	1	1
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0064	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0171	0.0112
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0064	0.0005
Toxoplasma gondii	isoprenylcysteine carboxyl methyltransferase (icmt) family protein	0.092	1	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0064	0.0005
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0064	0.0012
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0111	0.0053
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0064	0.0005
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0088	0.0029
Trichomonas vaginalis	cdc25b, putative	0.0055	0.0465	0.0408
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0064	0.0005
Schistosoma mansoni	ran	0.0021	0.0088	0.0029
Plasmodium falciparum	protein-S-isoprenylcysteine O-methyltransferase, putative	0.092	1	1
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0088	0.0029
Schistosoma mansoni	hypothetical protein	0.0304	0.3205	0.3164
Loa Loa (eye worm)	hypothetical protein	0.0125	0.123	0.1177
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0064	0.0005
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0055	0.0465	0.0408
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0111	0.0053
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0064	0.0064
Echinococcus granulosus	protein S isoprenylcysteine O methyltransferase	0.092	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0064	0.0012
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0171	0.0171
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Brugia malayi	Importin beta-1 subunit	0.0028	0.0171	0.0112
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0059	0.5
Leishmania major	DNA polymerase eta, putative	0.0019	0.0064	0.0005
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0055	0.0465	0.0408
Echinococcus multilocularis		0.092	1	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0111	0.0053
Trichomonas vaginalis	cdc25b, putative	0.0055	0.0465	0.0408
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0088	0.0029
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.0055	0.0465	0.0408
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0064	0.0012
Loa Loa (eye worm)	protein-S isoprenylcysteine O-methyltransferase	0.092	1	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0064	0.0005
Entamoeba histolytica	prenyl cysteine carboxyl methyltransferase, putative	0.092	1	1
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0055	0.0465	0.0408
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Schistosoma mansoni	protein-s-isoprenylcysteine o-methyltransferase	0.092	1	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0064	0.0005
Echinococcus multilocularis	snurportin 1	0.0304	0.3205	0.3164
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.0835	0.0781
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0171	0.0112
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0064	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0465	0.0408
Leishmania major	prenyl protein specific carboxyl methyltransferase, putative	0.092	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.0835	0.0781
Plasmodium vivax	protein-S-isoprenylcysteine O-methyltransferase, putative	0.092	1	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0465	0.0408
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0171	0.0171
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0171	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0125	0.123	0.1177
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0064	0.0005
Brugia malayi	Rhodanese-like domain containing protein	0.0055	0.0465	0.0408
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0064	0.0005
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0089	0.0835	0.0781
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0064	0.0005
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Brugia malayi	Rhodanese-like domain containing protein	0.0055	0.0465	0.0408
Mycobacterium ulcerans	hypothetical protein	0.0402	0.4285	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0064	0.0005
Entamoeba histolytica	Ran family GTPase	0.0021	0.0088	0.0029
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0111	0.0053
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0064	0.0064
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0171	0.0112
Trichomonas vaginalis	cdc25c, putative	0.0055	0.0465	0.0408
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0171	0.0112
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0055	0.0465	0.0408
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.0835	0.0781
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.0835	0.0781
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0088	0.0029
Echinococcus multilocularis	serotonin receptor	0.0125	0.123	0.1177
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0064	0.0005
Schistosoma mansoni	importin beta-1	0.0028	0.0171	0.0112
Echinococcus multilocularis	serotonin receptor	0.0125	0.123	0.1177
Entamoeba histolytica	hypothetical protein	0.0023	0.0111	0.0053
Echinococcus granulosus	biogenic amine 5HT receptor	0.0125	0.123	0.1177
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0064	0.0012
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0064	0.0005
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0064	0.0005
Entamoeba histolytica	rodhanase-like domain containing protein	0.0055	0.0465	0.0408
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0064	0.0005
Trichomonas vaginalis	ran, putative	0.0021	0.0088	0.0029
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0088	0.0029
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0125	0.123	0.1177
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0089	0.0835	0.0781
Entamoeba histolytica	rodhanase-like domain containing protein	0.0055	0.0465	0.0408
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0088	0.0029
Trypanosoma brucei	unspecified product	0.0019	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0417	0.0361
Schistosoma mansoni	ran	0.0021	0.0088	0.0029
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Mycobacterium tuberculosis	Conserved hypothetical membrane protein	0.0402	0.4285	1
Trichomonas vaginalis	protein-S isoprenylcysteine O-methyltransferase, putative	0.092	1	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0064	0.0005
Trypanosoma brucei	prenyl protein specific carboxyl methyltransferase	0.092	1	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0059	0.0059
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0064	0.0005
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.0055	0.0465	0.0408
Brugia malayi	hypothetical protein	0.0146	0.1466	0.1415
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0064	0.0005
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.0835	0.0781
Echinococcus granulosus	snurportin 1	0.0304	0.3205	0.3164
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0064	0.0064
Trichomonas vaginalis	protein-S isoprenylcysteine O-methyltransferase, putative	0.092	1	1
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0064	0.0005
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0111	0.0053
Trypanosoma cruzi	prenyl protein specific carboxyl methyltransferase, putative	0.092	1	1
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0088	0.0029
Trichomonas vaginalis	protein-S isoprenylcysteine O-methyltransferase, putative	0.092	1	1
Onchocerca volvulus		0.0146	0.1466	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 8.8 uM	Cytotoxicity against human AGS cells after 3 days by MTT assay	ChEMBL.	19419803
IC50 (functional)	= 12.7 uM	Cytotoxicity against human SKMES1 cells after 3 days by MTT assay	ChEMBL.	19419803
IC50 (ADMET)	= 18.1 uM	Cytotoxicity against human MRC5 cells after 3 days by MTT assay	ChEMBL.	19419803
IC50 (functional)	= 18.9 uM	Cytotoxicity against human J82 cells after 3 days by MTT assay	ChEMBL.	19419803
IC50 (functional)	> 100 uM	Cytotoxicity against human HL60 cells after 3 days by MTT assay	ChEMBL.	19419803

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19419803

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: CHEMBL561607

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 1058326