TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 524.204 | Formula: C24H16Br2N2O2
H donors: 2 H acceptors: 2 LogP: 6.16 Rotable bonds: 2
Rule of 5 violations (Lipinski): 2
SMILES: BrC1=C(C(=O)C(=C(C1=O)Br)c1c(C)[nH]c2c1cccc2)c1c(C)[nH]c2c1cccc2
InChi: 1S/C24H16Br2N2O2/c1-11-17(13-7-3-5-9-15(13)27-11)19-21(25)24(30)22(26)20(23(19)29)18-12(2)28-16-10-6-4-8-14(16)18/h3-10,27-28H,1-2H3
InChiKey: KKKNGKACEXVJBZ-UHFFFAOYSA-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
Loa Loa (eye worm)	hypothetical protein	0.0038	0.112	0.1087
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0739	0.0837
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0269	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0412	0.0469
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0269	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0269	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0269	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1455	0.148
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1455	0.1885
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0739	0.0941
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.1011	0.1235
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.2074	0.2791
Echinococcus granulosus	geminin	0.0168	0.7003	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1455	0.1977
Entamoeba histolytica	hypothetical protein	0.0036	0.1013	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0269	0.015
Loa Loa (eye worm)	hypothetical protein	0.007	0.2567	0.2786
Brugia malayi	Pre-SET motif family protein	0.0206	0.8714	1
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0269	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0269	0.015
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.1013	0.1238
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0269	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0269	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0269	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1501	0.1535
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0046	0.1501	0.2045
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0269	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1455	0.1885
Brugia malayi	hypothetical protein	0.0036	0.1013	0.0881
Echinococcus multilocularis	geminin	0.0168	0.7003	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0269	0.015
Brugia malayi	PHD-finger family protein	0.0025	0.0518	0.0295
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0269	0.0262
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Schistosoma mansoni	hypothetical protein	0.002	0.0326	0.0345
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0412	0.0359
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0269	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.8714	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0046	0.1501	0.1953
Schistosoma mansoni	hypothetical protein	0.0168	0.7003	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0269	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1455	0.1404
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.2074	0.2791
Loa Loa (eye worm)	hypothetical protein	0.004	0.1226	0.1211
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1455	0.1977
Echinococcus multilocularis	zinc finger protein	0.0019	0.0279	0.0165
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1455	0.1885
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0269	0.0262
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.1013	0.1238
Echinococcus granulosus	histone lysine methyltransferase setb	0.0046	0.1501	0.1953
Trypanosoma brucei	ISWI complex protein	0.0015	0.0088	0.3258
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0046	0.1501	0.2045
Schistosoma mansoni	zinc finger protein	0.0019	0.0279	0.0277
Trypanosoma brucei	unspecified product	0.0019	0.0269	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0166	0.0114
Plasmodium vivax	SET domain protein, putative	0.0029	0.0739	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0269	0.0088
Echinococcus granulosus	zinc finger protein	0.0019	0.0279	0.0165
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1455	0.1977
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Entamoeba histolytica	hypothetical protein	0.0036	0.1013	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.1013	0.1338
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0326	0.0156
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1455	0.1885
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0269	0.015
Schistosoma mansoni	hypothetical protein	0.0036	0.1013	0.1338
Trichomonas vaginalis	set domain proteins, putative	0.0234	1	1
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0269	0.0262
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0269	1
Entamoeba histolytica	hypothetical protein	0.0036	0.1013	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.1011	0.1235
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0689	0.0766
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0739	0.5
Schistosoma mansoni	hypothetical protein	0.0168	0.7003	1
Schistosoma mansoni	bromodomain containing protein	0.0063	0.2234	0.3104
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Entamoeba histolytica	hypothetical protein	0.0036	0.1013	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0269	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1311	0.1312
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0739	0.0941
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0269	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0166	0.0114
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0269	0.015
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0269	1
Brugia malayi	Pre-SET motif family protein	0.0029	0.0739	0.0556
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0269	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0269	0.015
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0269	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0269	0.0088
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0412	0.0359
Brugia malayi	Bromodomain containing protein	0.0074	0.2758	0.2948
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0269	0.5
Brugia malayi	Bromodomain containing protein	0.0038	0.1116	0.1004

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.76 ug ml-1	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK-8 assay	ChEMBL.	22658083

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22658083

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: CHEMBL2041222

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1668538