TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 372.216 | Formula: C17H14BrN3O2
H donors: 1 H acceptors: 2 LogP: 2.47 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cn1c(=O)c(C)nc2c1cccc2)Nc1ccc(cc1)Br
InChi: 1S/C17H14BrN3O2/c1-11-17(23)21(15-5-3-2-4-14(15)19-11)10-16(22)20-13-8-6-12(18)7-9-13/h2-9H,10H2,1H3,(H,20,22)
InChiKey: SFWLZXMTDNWCQJ-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
Onchocerca volvulus	Uncharacterized serine carboxypeptidase homolog	0.0994	1	1
Echinococcus granulosus	flap endonuclease 1	0.0029	0.0189	0.0126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0169	0.0651
Schistosoma mansoni	flap endonuclease-1	0.0026	0.0161	0.0097
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.005	0.0405	0.0343
Loa Loa (eye worm)	flap endonuclease-1	0.0029	0.0189	0.0189
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0106	0.097	0.0912
Toxoplasma gondii	hypothetical protein	0.0055	0.0448	1
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0.0425	0.164
Loa Loa (eye worm)	phosphatidylinositol 3	0.005	0.0405	0.0405
Echinococcus multilocularis	microtubule associated protein 2	0.0774	0.7765	0.7751
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0106	0.097	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.005	0.0405	0.0343
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0339	0.3338	0.3295
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.097	0.3737
Leishmania major	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	0.0994	1	1
Trypanosoma brucei	polo-like protein kinase	0.0106	0.097	0.0912
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.097	0.3737
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	0.3338	0.3295
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	0.3338	0.3295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0064	0.0246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0405	0.156
Brugia malayi	MH2 domain containing protein	0.0134	0.1254	0.1198
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.022	0.0157
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0048	0.0376	0.0315
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0179	0.1707	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0225	0.0866
Schistosoma mansoni	serine/threonine protein kinase	0.0106	0.097	0.0912
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.005	0.0405	0.0343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0273	0.1053
Trichomonas vaginalis	flap endonuclease-1, putative	0.0029	0.0189	0.0729
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.005	0.0405	0.2762
Giardia lamblia	GTOR	0.005	0.0405	0.2762
Plasmodium falciparum	flap endonuclease 1	0.0029	0.0189	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0195	0.0753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0236	0.0909
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.016	0.1523	0.1468
Schistosoma mansoni	kinase	0.0054	0.044	0.0378
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.0994	1	1
Loa Loa (eye worm)	hypothetical protein	0.0994	1	1
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0198	0.0764
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0273	0.1053
Schistosoma mansoni	family S10 non-peptidase homologue (S10 family)	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0168	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0198	0.0764
Echinococcus granulosus	family S10 non peptidase ue S10 family	0.0896	0.9001	0.8994
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.03	0.1155
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.016	0.1523	0.1468
Giardia lamblia	Kinase, PLK	0.0106	0.097	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.0994	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0.0425	0.164
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0273	0.1053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.033	0.1271
Brugia malayi	hypothetical protein	0.017	0.1616	0.1562
Schistosoma mansoni	lysosomal protective protein precursor (cathepsin A) (carboxypeptidase	0.0098	0.0891	0.0832
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0106	0.097	0.0755
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.016	0.1523	0.1468
Leishmania major	mitochondrial DNA polymerase beta	0.0339	0.3338	0.3295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.03	0.1155
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.0994	1	1
Echinococcus granulosus	microtubule associated protein 2	0.0774	0.7765	0.7751
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.03	0.1155
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0168	0.0649
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.005	0.0405	0.2762
Trypanosoma cruzi	polo-like protein kinase, putative	0.0106	0.097	0.0912
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.2266	0.2266
Schistosoma mansoni	family S10 unassigned peptidase (S10 family)	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0168	0.0649
Schistosoma mansoni	microtubule-associated protein tau	0.0774	0.7765	0.7751
Onchocerca volvulus		0.0266	0.2595	0.2418
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.097	0.3737
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.004	0.03	0.0238
Echinococcus multilocularis	flap endonuclease 1	0.0029	0.0189	0.0126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0198	0.0764
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0048	0.0376	0.0315
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0233	0.017
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0029	0.0189	0.0126
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0994	1	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0106	0.097	0.0912
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0038	0.0273	0.6104
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0233	0.017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0195	0.0753
Brugia malayi	Pre-SET motif family protein	0.0033	0.0233	0.017
Echinococcus multilocularis	lysosomal protective protein	0.0994	1	1
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0029	0.0189	0.4223
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.1254	0.1254
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0064	0.0246
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0233	0.5194
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0029	0.0189	0.0126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0064	0.0246
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.005	0.0405	0.0343
Brugia malayi	Pre-SET motif family protein	0.0234	0.2266	0.2217
Brugia malayi	serine/threonine-protein kinase plk-2	0.0106	0.097	0.0912
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0376	0.0315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0064	0.0246
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0233	0.017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0405	0.156
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.097	0.3737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0014	0.003	0.0114
Onchocerca volvulus		0.017	0.1616	0.1416
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0233	0.017
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0029	0.0189	0.0126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0273	0.1053
Trichomonas vaginalis	set domain proteins, putative	0.0266	0.2595	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0273	0.1053
Echinococcus granulosus	lysosomal protective protein	0.0994	1	1
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.03	0.1155
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.004	0.03	0.0238
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.005	0.0405	0.0343
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.0482	0.0421
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0064	0.0246
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.097	0.3737
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.005	0.0405	0.0343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0169	0.0651
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.091	0.9144	0.9138
Trypanosoma cruzi	polo-like protein kinase, putative	0.0106	0.097	0.0912
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0233	0.017
Mycobacterium ulcerans	hypothetical protein	0.0179	0.1707	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0233	0.017
Trypanosoma cruzi	target of rapamycin kinase 3	0.004	0.03	0.0238
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.1254	0.1254
Brugia malayi	Flap endonuclease-1	0.0029	0.0189	0.0126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0169	0.0651
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.005	0.0405	0.0343
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0024	0.0134	0.0071
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0233	0.017
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.005	0.0405	0.0343
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0106	0.097	0.0912
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.005	0.0405	0.0343
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0021	0.0105	0.0041
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.03	0.1155
Plasmodium vivax	SET domain protein, putative	0.0033	0.0233	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0405	0.156
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0273	0.1053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0273	0.1053
Echinococcus multilocularis	family S10 non peptidase ue (S10 family)	0.0896	0.9001	0.8994
Loa Loa (eye worm)	phosphatidylinositol 3	0.0017	0.0064	0.0064
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.097	0.3737
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0233	0.0233
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0169	0.0651
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0376	0.0315
Loa Loa (eye worm)	hypothetical protein	0.017	0.1616	0.1616
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.097	0.3737
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0106	0.097	0.097
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.005	0.0405	0.0343

Activities

Activity type	Activity value	Assay description	Source	Reference
FC (binding)	= 1.24	Inhibition of p-glycoprotein in Homo sapiens (human) K562/A02 cells assessed as reduction of adriamycin IC50 for cytotoxic effect at IC10 treated 12 hr before adriamycin challenge measured after 24 to 72 hr by MTT assay	ChEMBL.	No reference

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: CHEMBL2260433

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 1840576