TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.352 | Formula: C26H20BrFN2O2
H donors: 0 H acceptors: 1 LogP: 6.39 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)C(=O)C[n+]1ccn(c1)Cc1c(oc2c1cccc2)c1ccccc1.[Br-]
InChi: 1S/C26H20FN2O2.BrH/c27-21-12-10-19(11-13-21)24(30)17-29-15-14-28(18-29)16-23-22-8-4-5-9-25(22)31-26(23)20-6-2-1-3-7-20;/h1-15,18H,16-17H2;1H/q+1;/p-1
InChiKey: DOWBOTZXKZIOKF-UHFFFAOYSA-M

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	tar DNA-binding protein	0.0062	0.103	0.103
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Brugia malayi	Carboxylesterase family protein	0.0423	0.9433	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.3037	0.322
Entamoeba histolytica	transcription factor BTF3, putative	0.0075	0.1336	1
Loa Loa (eye worm)	carboxylesterase	0.0071	0.1246	0.1321
Brugia malayi	Animal haem peroxidase family protein	0.0069	0.118	0.1251
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Loa Loa (eye worm)	RNA binding protein	0.0062	0.103	0.1092
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0765	0.0811
Echinococcus granulosus	peroxidasin	0.0069	0.118	0.1251
Brugia malayi	Animal haem peroxidase family protein	0.0069	0.118	0.1251
Loa Loa (eye worm)	animal heme peroxidase	0.0069	0.118	0.1251
Plasmodium falciparum	basic transcription factor 3b, putative	0.0075	0.1336	1
Trypanosoma brucei	transcription factor BTF3, putative	0.0075	0.1336	0.5
Echinococcus granulosus	tar DNA binding protein	0.0062	0.103	0.1092
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0512	0.0543
Brugia malayi	hypothetical protein	0.0148	0.3037	0.322
Brugia malayi	RNA binding protein	0.0062	0.103	0.1092
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0765	0.0811
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0765	0.0811
Onchocerca volvulus		0.0071	0.1246	0.4103
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1246	0.1321
Brugia malayi	Carboxylesterase family protein	0.0071	0.1246	0.1321
Schistosoma mansoni	peroxidasin	0.0069	0.118	0.118
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0734	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Echinococcus multilocularis	transcription factor btf3	0.0075	0.1336	0.1416
Onchocerca volvulus		0.0069	0.118	0.3884
Mycobacterium ulcerans	carboxylesterase, LipT	0.0071	0.1246	0.5
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Toxoplasma gondii	NAC domain-containing protein	0.0075	0.1336	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0071	0.1246	0.1246
Echinococcus multilocularis	peroxidasin	0.0069	0.118	0.1251
Brugia malayi	Animal haem peroxidase family protein	0.0069	0.118	0.1251
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0734	0.0778
Brugia malayi	Carboxylesterase family protein	0.0071	0.1246	0.1321
Brugia malayi	Carboxylesterase family protein	0.0423	0.9433	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.103	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1246	0.1321
Loa Loa (eye worm)	carboxylesterase	0.0071	0.1246	0.1321
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0156	0.3223	0.3417
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.103	0.103
Onchocerca volvulus		0.0071	0.1246	0.4103
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Onchocerca volvulus		0.0071	0.1246	0.4103
Loa Loa (eye worm)	animal heme peroxidase	0.0069	0.118	0.1251
Trypanosoma cruzi	transcription factor btf3, putative	0.0075	0.1336	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.103	0.1092
Schistosoma mansoni	hypothetical protein	0.0049	0.0734	0.0734
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.103	0.1092
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.103	0.103
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0512	0.0543
Echinococcus granulosus	carboxylesterase 5A	0.0423	0.9433	1
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1336	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0071	0.1246	0.1246
Brugia malayi	TAR-binding protein	0.0062	0.103	0.1092
Echinococcus granulosus	acetylcholinesterase	0.0423	0.9433	1
Onchocerca volvulus		0.0148	0.3037	1
Entamoeba histolytica	hypothetical protein	0.0075	0.1336	1
Brugia malayi	Peroxidasin	0.0069	0.118	0.1251
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0071	0.1246	0.5
Schistosoma mansoni	hypothetical protein	0.0049	0.0734	0.0734
Brugia malayi	hypothetical protein	0.004	0.0512	0.0543
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1336	1
Brugia malayi	Animal haem peroxidase family protein	0.0069	0.118	0.1251
Onchocerca volvulus		0.0069	0.118	0.3884
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0156	0.3223	0.3417
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0734	0.0778
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0765	0.0811
Echinococcus multilocularis	para nitrobenzyl esterase	0.0071	0.1246	0.1321
Loa Loa (eye worm)	animal heme peroxidase	0.0069	0.118	0.1251
Loa Loa (eye worm)	carboxylesterase	0.0423	0.9433	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0071	0.1246	0.1321
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1246	0.1321
Brugia malayi	latrophilin 2 splice variant baaae	0.0107	0.2071	0.2195
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0512	0.0512
Echinococcus granulosus	transcription factor btf3	0.0075	0.1336	0.1416
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0071	0.1246	0.1321
Schistosoma mansoni	hypothetical protein	0.004	0.0512	0.0512
Brugia malayi	Blistered cuticle protein 3	0.0069	0.118	0.1251
Echinococcus multilocularis	acetylcholinesterase	0.0423	0.9433	1
Plasmodium vivax	basic transcription factor 3b, putative	0.0075	0.1336	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0734	0.0734
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Echinococcus granulosus	neuroligin	0.0071	0.1246	0.1321
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1246	0.1321
Leishmania major	basic transcription factor 3a, putative	0.0075	0.1336	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0765	0.0765
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.103	0.1092
Schistosoma mansoni	gliotactin	0.0071	0.1246	0.1246
Onchocerca volvulus	Peroxidasin homolog	0.0069	0.118	0.3884
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1336	1
Schistosoma mansoni	peroxidasin	0.0069	0.118	0.118
Onchocerca volvulus		0.0071	0.1246	0.4103
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.103	0.103
Brugia malayi	hypothetical protein	0.0069	0.118	0.1251
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0734	0.0778
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0765	0.0811
Onchocerca volvulus	Peroxidase homolog	0.0069	0.118	0.3884
Onchocerca volvulus		0.0071	0.1246	0.4103
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0734	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0423	0.9433	1
Onchocerca volvulus	Dual oxidase homolog	0.0069	0.118	0.3884
Trypanosoma cruzi	transcription factor btf3, putative	0.0075	0.1336	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.103	0.103
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.0734	0.0778
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0734	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1246	0.1321
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0071	0.1246	0.9327
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0423	0.9433	0.9433
Loa Loa (eye worm)	hypothetical protein	0.0423	0.9433	1
Onchocerca volvulus	Peroxidasin homolog	0.0069	0.118	0.3884
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0071	0.1246	0.5
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0071	0.1246	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1246	0.1321
Onchocerca volvulus		0.0069	0.118	0.3884
Brugia malayi	Carboxylesterase family protein	0.0071	0.1246	0.1321
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0071	0.1246	0.1246
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0071	0.1246	0.1246
Brugia malayi	beta-NAC-like protein	0.0075	0.1336	0.1416
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0071	0.1246	0.1246
Loa Loa (eye worm)	acetylcholinesterase 1	0.0423	0.9433	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0071	0.1246	0.1321
Loa Loa (eye worm)	blistered cuticle protein 3	0.0069	0.118	0.1251
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2071	0.2195
Brugia malayi	Animal haem peroxidase family protein	0.0069	0.118	0.1251
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0765	0.0765
Echinococcus multilocularis	acetylcholinesterase	0.0423	0.9433	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0734	0.0778
Echinococcus granulosus	BC026374 protein S09 family	0.0071	0.1246	0.1321
Schistosoma mansoni	hypothetical protein	0.0049	0.0734	0.0734
Loa Loa (eye worm)	animal heme peroxidase	0.0069	0.118	0.1251
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1246	0.1321
Schistosoma mansoni	transcription factor btf3	0.0075	0.1336	0.1336
Loa Loa (eye worm)	ICD-1 protein	0.0075	0.1336	0.1416
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0156	0.3223	0.3417
Onchocerca volvulus	Chorion peroxidase homolog	0.0069	0.118	0.3884
Echinococcus multilocularis	neuroligin	0.0071	0.1246	0.1321
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.0734	0.0778
Brugia malayi	Carboxylesterase family protein	0.0071	0.1246	0.1321
Trichomonas vaginalis	spcc417.12 protein, putative	0.0071	0.1246	0.9327
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0765	0.0811
Loa Loa (eye worm)	hypothetical protein	0.0069	0.118	0.1251
Loa Loa (eye worm)	hypothetical protein	0.0156	0.3223	0.3417
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0765	0.0765
Brugia malayi	hypothetical protein	0.0071	0.1246	0.1321
Echinococcus granulosus	acetylcholinesterase	0.0423	0.9433	1
Echinococcus granulosus	GPCR family 2	0.0049	0.0734	0.0778
Echinococcus granulosus	para nitrobenzyl esterase	0.0071	0.1246	0.1321
Onchocerca volvulus	Peroxidase homolog	0.0069	0.118	0.3884
Schistosoma mansoni	acetylcholinesterase	0.0071	0.1246	0.1246
Echinococcus multilocularis	carboxylesterase 5A	0.0423	0.9433	1
Schistosoma mansoni	hypothetical protein	0.0107	0.2071	0.2071

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 15.54 uM	Cytotoxicity against human SW480 cells after 48 hrs by MTT assay	ChEMBL.	23800685
IC50 (functional)	> 40 uM	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	23800685

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23800685

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: CHEMBL2409241

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 1767378