TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.302 | Formula: C22H19BrN2O3
H donors: 1 H acceptors: 1 LogP: 4.96 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1COc1ccccc1)/C=N\NC(=O)c1ccccc1Br
InChi: 1S/C22H19BrN2O3/c1-27-21-12-11-16(13-17(21)15-28-18-7-3-2-4-8-18)14-24-25-22(26)19-9-5-6-10-20(19)23/h2-14H,15H2,1H3,(H,25,26)/b24-14-
InChiKey: STHICRRYVCQADC-OYKKKHCWSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0049	0.0239	0.5
Onchocerca volvulus		0.0049	0.0239	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0239	0.0239
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.1328	0.1328
Mycobacterium ulcerans	carboxylesterase, LipT	0.0049	0.0239	0.5
Brugia malayi	hypothetical protein	0.0049	0.0239	0.0239
Echinococcus multilocularis	carboxylesterase 5A	0.0292	1	1
Echinococcus multilocularis	geminin	0.0205	0.6477	0.6477
Echinococcus granulosus	para nitrobenzyl esterase	0.0049	0.0239	0.0239
Schistosoma mansoni	acetylcholinesterase	0.0049	0.0239	0.0239
Echinococcus granulosus	carboxylesterase 5A	0.0292	1	1
Loa Loa (eye worm)	carboxylesterase	0.0292	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0292	1	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.1328	0.1116
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.1328	0.1116
Trichomonas vaginalis	spcc417.12 protein, putative	0.0049	0.0239	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1328	0.1328
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0049	0.0239	0.0239
Entamoeba histolytica	hypothetical protein	0.0043	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0292	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1328	0.1328
Loa Loa (eye worm)	acetylcholinesterase 1	0.0292	1	1
Onchocerca volvulus		0.0049	0.0239	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0049	0.0239	0.0239
Echinococcus granulosus	tar DNA binding protein	0.0076	0.1328	0.1328
Onchocerca volvulus		0.0049	0.0239	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0292	1	1
Brugia malayi	TAR-binding protein	0.0076	0.1328	0.1328
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1328	0.1328
Loa Loa (eye worm)	hypothetical protein	0.006	0.0673	0.0445
Schistosoma mansoni	hypothetical protein	0.0205	0.6477	0.6477
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0049	0.0239	0.0239
Brugia malayi	MH2 domain containing protein	0.0144	0.4048	0.4048
Brugia malayi	Carboxylesterase family protein	0.0049	0.0239	0.0239
Brugia malayi	Carboxylesterase family protein	0.0049	0.0239	0.0239
Echinococcus multilocularis	acetylcholinesterase	0.0292	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4048	0.3902
Onchocerca volvulus		0.0049	0.0239	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0673	0.0673
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0673	0.0445
Schistosoma mansoni	BC026374 protein (S09 family)	0.0049	0.0239	0.0239
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.0239	0.5
Brugia malayi	Carboxylesterase family protein	0.0049	0.0239	0.0239
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0239	0.0239
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.0239	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.1328	0.1328
Brugia malayi	RNA binding protein	0.0076	0.1328	0.1328
Echinococcus granulosus	acetylcholinesterase	0.0292	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4048	0.3902
Echinococcus granulosus	neuroligin	0.0049	0.0239	0.0239
Brugia malayi	Carboxylesterase family protein	0.0292	1	1
Echinococcus granulosus	geminin	0.0205	0.6477	0.6477
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1328	0.1328
Echinococcus multilocularis	neuroligin	0.0049	0.0239	0.0239
Schistosoma mansoni	gliotactin	0.0049	0.0239	0.0239
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0673	0.0673
Echinococcus granulosus	BC026374 protein S09 family	0.0049	0.0239	0.0239
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.1328	0.1116
Schistosoma mansoni	hypothetical protein	0.0205	0.6477	0.6477
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0049	0.0239	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0049	0.0239	0.0239
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0049	0.0239	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Brugia malayi	Carboxylesterase family protein	0.0049	0.0239	0.0239
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0049	0.0239	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0239	0.0239
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1328	0.1328

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	8.1995 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL3194827

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 1857505