TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 540.246 | Formula: C25H20Br2N2O2
H donors: 0 H acceptors: 1 LogP: 7.05 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: Brc1ccc(cc1)C(=O)C[n+]1ccn(c1)C(c1ccc2c(c1)c1ccccc1o2)C.[Br-]
InChi: 1S/C25H20BrN2O2.BrH/c1-17(19-8-11-25-22(14-19)21-4-2-3-5-24(21)30-25)28-13-12-27(16-28)15-23(29)18-6-9-20(26)10-7-18;/h2-14,16-17H,15H2,1H3;1H/q+1;/p-1
InChiKey: ZYJHUFGCGJEVKQ-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
Toxoplasma gondii	hypothetical protein	0.0012	0.0194	0.1346
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0041	0.1561	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.0109	0.0158
Echinococcus granulosus	cyclin b3	0.0015	0.037	0.037
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0015	0.037	0.0535
Entamoeba histolytica	hypothetical protein	0.0008	0.0028	0.0176
Leishmania major	protein kinase, putative	0.0008	0.0036	0.0124
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.003	0.103	0.356
Schistosoma mansoni	serine/threonine protein kinase	0.0214	0.9713	1
Schistosoma mansoni	cyclin B3	0.0015	0.037	0.0381
Trichomonas vaginalis	cyclins, putative	0.0015	0.037	0.256
Loa Loa (eye worm)	cyclin domain-containing protein	0.0015	0.037	0.0535
Echinococcus multilocularis	tyrosine protein kinase transmembrane receptor	0.001	0.0109	0.0109
Mycobacterium ulcerans	hypothetical protein	0.0041	0.1561	0.5
Schistosoma mansoni	protein kinase	0.0008	0.0036	0.0037
Trichomonas vaginalis	CMGC family protein kinase	0.0038	0.1444	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0071	0.0103
Schistosoma mansoni	cyclins	0.0015	0.037	0.0381
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.0069	0.2892	0.2892
Giardia lamblia	Kinase, CMGC CDK	0.0038	0.1444	0.9255
Giardia lamblia	Hypothetical protein	0.0041	0.1561	1
Brugia malayi	hypothetical protein	0.0009	0.0071	0.0103
Entamoeba histolytica	protein kinase, putative	0.0008	0.0028	0.0176
Echinococcus multilocularis	cyclin dependent kinase	0.0038	0.1444	0.1444
Loa Loa (eye worm)	hypothetical protein	0.0014	0.032	0.0463
Echinococcus multilocularis	cyclin dependent kinase 1	0.0038	0.1444	0.1444
Loa Loa (eye worm)	TK/ROR protein kinase	0.001	0.0109	0.0158
Trypanosoma cruzi	cyclin 6, putative	0.0015	0.037	0.1279
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0068	0.2837	0.981
Echinococcus multilocularis	cyclins	0.0015	0.037	0.037
Echinococcus granulosus	cyclin dependent kinase 1	0.0038	0.1444	0.1444
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0069	0.2892	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0069	0.2892	1
Echinococcus multilocularis	roundabout 2	0.0014	0.032	0.032
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.003	0.103	0.356
Plasmodium falciparum	protein kinase, putative	0.0008	0.0036	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0015	0.037	0.0535
Echinococcus granulosus	roundabout 2	0.0014	0.032	0.032
Schistosoma mansoni	nephrin	0.0011	0.0181	0.0186
Trypanosoma cruzi	cyclin, putative	0.0015	0.037	0.1279
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0155	0.6917	1
Brugia malayi	cell division control protein 2 homolog	0.0038	0.1444	0.2088
Echinococcus multilocularis	cyclins	0.0015	0.037	0.037
Echinococcus multilocularis	cyclins	0.0015	0.037	0.037
Entamoeba histolytica	cyclin, putative	0.0015	0.037	0.2369
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0221	1	1
Schistosoma mansoni	protein kinase	0.0008	0.0036	0.0037
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0008	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1409	0.2036
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0071	0.0103
Trichomonas vaginalis	cyclins, putative	0.0015	0.037	0.256
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0008	0.0036	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0071	0.0103
Echinococcus multilocularis	neuroglian	0.0011	0.0181	0.0181
Entamoeba histolytica	protein kinase domain containing protein	0.0008	0.0036	0.0229
Giardia lamblia	Hypothetical protein	0.0015	0.037	0.2369
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.1444	0.1487
Brugia malayi	Protein kinase domain containing protein	0.0038	0.1444	0.2088
Onchocerca volvulus		0.0069	0.2892	0.4478
Echinococcus multilocularis	cyclin dependent kinase 1	0.0038	0.1444	0.1444
Echinococcus multilocularis	cyclins	0.0015	0.037	0.037
Leishmania major	cyclin	0.0015	0.037	0.1279
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0038	0.1444	0.4994
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0015	0.037	0.1279
Onchocerca volvulus	Tyrosine kinase homolog	0.0145	0.6459	1
Schistosoma mansoni	protein kinase	0.0008	0.0036	0.0037
Trypanosoma brucei	mitotic cyclin 6	0.0015	0.037	0.1279
Entamoeba histolytica	hypothetical protein	0.0008	0.0028	0.0176
Schistosoma mansoni	6-phosphofructokinase	0.0069	0.2892	0.2978
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0068	0.2837	0.981
Entamoeba histolytica	cyclin family protein	0.0015	0.037	0.2369
Trichomonas vaginalis	cyclin D, putative	0.0015	0.037	0.256
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.037	0.256
Echinococcus granulosus	cyclins	0.0015	0.037	0.037
Entamoeba histolytica	cell division protein kinase 2, putative	0.0038	0.1444	0.9255
Loa Loa (eye worm)	hypothetical protein	0.0014	0.032	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0071	0.0103
Trichomonas vaginalis	cyclin D, putative	0.0015	0.037	0.256
Trypanosoma cruzi	cdc2-related kinase 3	0.0038	0.1444	0.4994
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0015	0.037	0.0535
Giardia lamblia	G2/mitotic-specific cyclin B	0.0015	0.037	0.2369
Trichomonas vaginalis	cyclin A, putative	0.0015	0.037	0.256
Plasmodium falciparum	cyclin	0.0015	0.037	0.256
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0009	0.0071	0.0071
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0012	0.0211	0.0211
Onchocerca volvulus		0.0015	0.037	0.0572
Trypanosoma cruzi	cdc2-related kinase 1	0.0038	0.1444	0.4994
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0009	0.0071	0.0074
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0068	0.2837	0.981
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0008	0.0036	0.0124
Loa Loa (eye worm)	hypothetical protein	0.004	0.1506	0.2177
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.003	0.103	0.356
Trichomonas vaginalis	cyclin B, putative	0.0015	0.037	0.256
Trichomonas vaginalis	cyclin B3, putative	0.0015	0.037	0.256
Echinococcus granulosus	cyclin B	0.0015	0.037	0.037
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0008	0.0036	0.0124
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0038	0.1444	0.2088
Giardia lamblia	Kinase, CMGC CDK	0.0038	0.1444	0.9255
Trypanosoma brucei	cdc2-related kinase 3	0.0038	0.1444	0.4994
Echinococcus granulosus	cyclin dependent kinase 5	0.0038	0.1444	0.1444
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2892	0.4181
Loa Loa (eye worm)	hypothetical protein	0.0015	0.037	0.0535
Schistosoma mansoni	tyrosine kinase	0.0013	0.0249	0.0256
Trichomonas vaginalis	CMGC family protein kinase	0.0038	0.1444	1
Echinococcus multilocularis	activin receptor type	0.0008	0.0036	0.0036
Echinococcus multilocularis	Immunoglobulin	0.0009	0.0071	0.0071
Entamoeba histolytica	cyclin family protein	0.0015	0.037	0.2369
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2837	0.4102
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.0068	0.2837	0.981
Echinococcus granulosus	cyclins	0.0015	0.037	0.037
Trypanosoma cruzi	cdc2-related kinase 3	0.0038	0.1444	0.4994
Echinococcus granulosus	activin receptor type	0.0008	0.0036	0.0036
Trichomonas vaginalis	cyclins, putative	0.0015	0.037	0.256
Echinococcus granulosus	neuroglian	0.0011	0.0181	0.0181
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0008	0.0036	0.0036
Echinococcus multilocularis	cyclin B3 1	0.0015	0.037	0.037
Echinococcus granulosus	cyclin dependent kinase	0.0038	0.1444	0.1444
Trypanosoma brucei	protein kinase, putative	0.0008	0.0036	0.0124
Entamoeba histolytica	cyclin, putative	0.0015	0.037	0.2369
Plasmodium vivax	protein kinase Crk2	0.0038	0.1444	1
Trichomonas vaginalis	cyclin B, putative	0.0015	0.037	0.256
Schistosoma mansoni	cyclin B	0.0015	0.037	0.0381
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0038	0.1444	0.1444
Loa Loa (eye worm)	hypothetical protein	0.001	0.0099	0.0143
Trichomonas vaginalis	cyclin B, putative	0.0015	0.037	0.256
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0015	0.037	0.0535
Schistosoma mansoni	cell adhesion molecule	0.0012	0.0211	0.0217
Echinococcus multilocularis	cyclin b3	0.0015	0.037	0.037
Schistosoma mansoni	vesicular amine transporter	0.0009	0.0071	0.0074
Onchocerca volvulus		0.0135	0.5993	0.9279
Loa Loa (eye worm)	TK protein kinase	0.001	0.0109	0.0158
Echinococcus granulosus	6 phosphofructo 2 kinase:fructose 2	0.0069	0.2892	0.2892
Echinococcus multilocularis	Immunoglobulin	0.0009	0.0071	0.0071
Trypanosoma cruzi	cyclin, putative	0.0015	0.037	0.1279
Trypanosoma cruzi	cdc2-related kinase 1	0.0038	0.1444	0.4994
Echinococcus granulosus	tyrosine protein kinase transmembrane receptor	0.001	0.0109	0.0109
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0041	0.1561	1
Echinococcus granulosus	cyclins	0.0015	0.037	0.037
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.003	0.103	0.356
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0008	0.0036	0.0036
Trichomonas vaginalis	CMGC family protein kinase	0.0038	0.1444	1
Echinococcus granulosus	cyclin B3 1	0.0015	0.037	0.037
Echinococcus granulosus	twitchin	0.0012	0.0216	0.0216
Trypanosoma brucei	cdc2-related kinase 1	0.0038	0.1444	0.4994
Echinococcus multilocularis	cyclins	0.0015	0.037	0.037
Entamoeba histolytica	cell division protein kinase 2, putative	0.0038	0.1444	0.9255
Echinococcus granulosus	cyclins	0.0015	0.037	0.037
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0038	0.1444	0.2088
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0015	0.037	0.1279
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0015	0.037	0.037
Echinococcus multilocularis	cyclins	0.0015	0.037	0.037
Echinococcus granulosus	defective proboscis extension response	0.0009	0.0071	0.0071
Echinococcus multilocularis	cyclins	0.0015	0.037	0.037
Trichomonas vaginalis	cyclins, putative	0.0015	0.037	0.256
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0038	0.1444	0.4994
Echinococcus multilocularis	cyclin dependent kinase 5	0.0038	0.1444	0.1444
Trichomonas vaginalis	cyclin B, putative	0.0015	0.037	0.256
Entamoeba histolytica	hypothetical protein	0.0008	0.0028	0.0176
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0038	0.1444	0.2088
Echinococcus granulosus	Immunoglobulin	0.0009	0.0071	0.0071
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0069	0.2892	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0305
Echinococcus granulosus	cyclins	0.0015	0.037	0.037
Entamoeba histolytica	leucine-rich repeat domain-containing protein	0.0008	0.0028	0.0176
Plasmodium falciparum	protein kinase 5	0.0038	0.1444	1
Trichomonas vaginalis	cyclins, putative	0.0015	0.037	0.256
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0009	0.0071	0.0103
Trichomonas vaginalis	cyclin B, putative	0.0015	0.037	0.256
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.1444	0.1487
Giardia lamblia	Hypothetical protein	0.0041	0.1561	1
Schistosoma mansoni	tyrosine kinase	0.0014	0.0287	0.0296
Echinococcus multilocularis	cyclin B	0.0015	0.037	0.037
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0008	0.0036	0.0247
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0038	0.1444	1
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0015	0.037	0.037
Giardia lamblia	Cyclin A	0.0015	0.037	0.2369
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0071	0.0103
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0155	0.6917	1
Brugia malayi	Fibronectin type III domain containing protein	0.0009	0.0071	0.0103
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0009	0.0071	0.0074
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0069	0.2892	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 11.02 uM	Cytotoxicity against human SMMC7721 cells after 48 hrs by MTT assay	ChEMBL.	23831807

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23831807

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: CHEMBL2408512

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 1771893