TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 320.145 | Formula: C12H10BrN5O
H donors: 1 H acceptors: 2 LogP: 1.71 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cccc(c1)n1ncc2c1[nH]c(=O)n(c2=N)C
InChi: 1S/C12H10BrN5O/c1-17-10(14)9-6-15-18(11(9)16-12(17)19)8-4-2-3-7(13)5-8/h2-6,14H,1H3,(H,16,19)
InChiKey: IWYJCEMVZPNWIK-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
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0075	0.0124
Schistosoma mansoni	hypothetical protein	0.0032	0.0417	0.0417
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.0127	0.3808	0.5
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0266	0.0435
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.2695	0.6349
Brugia malayi	Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog	0.0139	0.4245	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0417	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1502	0.1502
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0102	0.2918	0.6874
Entamoeba histolytica	hypothetical protein	0.0035	0.0515	0.1911
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0417	0.0417
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1817	0.1817
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1502	0.1502
Entamoeba histolytica	hypothetical protein	0.0035	0.0515	0.1911
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0942	0.0942
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0417	0.0417
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.1817	0.1817
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0	0.5
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0266	0.0266
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0062	0.1502	0.1502
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0266	0.0266
Brugia malayi	MH2 domain containing protein	0.0129	0.3881	0.9144
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0062	0.1502	0.1502
Trypanosoma cruzi	lanosterol synthase, putative	0.0191	0.6101	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.2695	0.2695
Schistosoma mansoni	importin beta-1	0.0028	0.0266	0.0266
Loa Loa (eye worm)	MH2 domain-containing protein	0.0129	0.3881	0.3881
Echinococcus multilocularis	expressed conserved protein	0.009	0.2486	0.2486
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0075	0.1027
Loa Loa (eye worm)	transcription factor SMAD2	0.0129	0.3881	0.3881
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0139	0.4245	0.4245
Echinococcus granulosus	potassium voltage gated channel subfamily KQT	0.0062	0.1502	0.1502
Entamoeba histolytica	hypothetical protein	0.0035	0.0515	0.1911
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0299	1	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0734	0.0734
Echinococcus granulosus	potassium channel KvQLT family member kqt 1	0.0139	0.4245	0.4245
Trypanosoma cruzi	lanosterol synthase, putative	0.0191	0.6101	1
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0734	0.0734
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.1817	0.1817
Echinococcus granulosus	GPCR family 2	0.0032	0.0417	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0096	0.2695	0.2695
Echinococcus multilocularis	snurportin 1	0.0299	1	1
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0075	0.1027
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0515	0.0515
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1817	0.1817
Schistosoma mansoni	hypothetical protein	0.0035	0.0515	0.0515
Schistosoma mansoni	patched 1	0.0041	0.0734	0.0734
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0417	0.0417
Brugia malayi	RNA, U transporter 1	0.008	0.2121	0.4996
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0734	0.0734
Loa Loa (eye worm)	RNA binding protein	0.0071	0.1817	0.1817
Entamoeba histolytica	hypothetical protein	0.0023	0.0075	0.028
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0266	1
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.176	0.4147
Echinococcus granulosus	tar DNA binding protein	0.0071	0.1817	0.1817
Trypanosoma brucei	lanosterol synthase	0.0191	0.6101	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0417	0.0417
Plasmodium falciparum	importin beta, putative	0.0028	0.0266	1
Echinococcus multilocularis	protein patched	0.0041	0.0734	0.0734
Brugia malayi	hypothetical protein	0.0035	0.0515	0.1213
Entamoeba histolytica	hypothetical protein	0.0035	0.0515	0.1911
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.1817	0.428
Echinococcus granulosus	expressed conserved protein	0.009	0.2486	0.2486
Schistosoma mansoni	hypothetical protein	0.0032	0.0417	0.0417
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1817	0.1817
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0734	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0417	0.0982
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0075	0.0124
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.4169	0.4169
Brugia malayi	Importin beta-1 subunit	0.0028	0.0266	0.0626
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0417	0.0417
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.2695	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.4169	0.4169
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0266	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0266	0.0435
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.1817	0.1817
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0515	0.0515
Schistosoma mansoni	hypothetical protein	0.0032	0.0417	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0734	0.0734
Schistosoma mansoni	hypothetical protein	0.004	0.0681	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0266	0.0266
Brugia malayi	TAR-binding protein	0.0071	0.1817	0.428
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0734	0.0734
Loa Loa (eye worm)	voltage-gated potassium channel	0.0137	0.416	0.416
Schistosoma mansoni	hypothetical protein	0.004	0.0681	0.0681
Leishmania major	lanosterol synthase, putative	0.0191	0.6101	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0417	0.0417
Loa Loa (eye worm)	hypothetical protein	0.005	0.1065	0.1065
Schistosoma mansoni	hypothetical protein	0.004	0.0681	0.0681
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0417	0.0982
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1817	0.1817
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1817	0.1817
Loa Loa (eye worm)	hypothetical protein	0.0102	0.2918	0.2918
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.2695	0.2695
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0417	0.0417
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0102	0.2918	0.2918
Brugia malayi	CHE-14 protein	0.0041	0.0734	0.1729
Brugia malayi	RNA binding protein	0.0071	0.1817	0.428
Schistosoma mansoni	hypothetical protein	0.0299	1	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0075	0.1027
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.2748	0.2748
Schistosoma mansoni	voltage-gated potassium channel KCNQ	0.0139	0.4245	0.4245
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0515	0.0515
Loa Loa (eye worm)	hypothetical protein	0.007	0.176	0.176
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0102	0.2918	0.6874
Schistosoma mansoni	hypothetical protein	0.007	0.176	0.176
Schistosoma mansoni	hypothetical protein	0.004	0.0681	0.0681

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 1 %	Inhibition of radioligand R[3H]-CGS 21680 binding to adenosine A2 receptors in rat striatal membrane at 20 microM concentration.	ChEMBL.	1895306
Inhibition (binding)	= 1 %	Inhibition of radioligand R[3H]-CGS 21680 binding to adenosine A2 receptors in rat striatal membrane at 20 microM concentration.	ChEMBL.	1895306
Inhibition (binding)	= 40 %	Inhibition of radioligand R[3H]-N6-PIA binding to adenosine A1 receptors in rat whole brain membrane at 20 microM concentration.	ChEMBL.	1895306
Inhibition (binding)	= 40 %	Inhibition of radioligand R[3H]-N6-PIA binding to adenosine A1 receptors in rat whole brain membrane at 20 microM concentration.	ChEMBL.	1895306
k' (ADMET)	= 17.5	Hydrophobicity index measured by retention time on a reverse phase HPLC column.	ChEMBL.	1895306

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: CHEMBL319372

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 161932