TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.43 | Formula: C22H26BrN3OS
H donors: 1 H acceptors: 0 LogP: 4.64 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN1OC[C@H]2[C@@H]1C[C@H](N(C2)C(=S)NCCc1ccccc1)c1ccccc1Br
InChi: 1S/C22H26BrN3OS/c1-25-20-13-21(18-9-5-6-10-19(18)23)26(14-17(20)15-27-25)22(28)24-12-11-16-7-3-2-4-8-16/h2-10,17,20-21H,11-15H2,1H3,(H,24,28)/t17-,20-,21-/m0/s1
InChiKey: PZQJJTMIEXYSOT-YYWHXJBOSA-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing 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
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
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
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
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding 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
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
Brugia malayi	RNA recognition motif domain containing 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)	MH2 domain-containing protein	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 japonicum	TAR DNA-binding protein 43, putative	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0288	0.0222
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0288	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0288	0.5
Schistosoma mansoni	hypothetical protein	0.0015	0.0085	0.0085
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0097	0.5869	0.5834
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0288	0.5
Entamoeba histolytica	hypothetical protein	0.0034	0.1434	1
Brugia malayi	RNA binding protein	0.0076	0.4431	0.4764
Schistosoma mansoni	hypothetical protein	0.0155	1	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0288	0.0288
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0288	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.9206	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.236	0.2494
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.236	0.2494
Toxoplasma gondii	exonuclease III APE	0.0018	0.0288	0.049
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0288	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0034	0.1434	0.136
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0065	0.3592	0.3592
Toxoplasma gondii	melibiase subfamily protein	0.0097	0.5869	1
Schistosoma mansoni	transcription factor LCR-F1	0.0034	0.1434	0.1434
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1307	0.134
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.4431	0.4764
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0288	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0034	0.1434	0.136
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0097	0.5869	0.5869
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0288	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0288	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4431	0.4431
Schistosoma mansoni	hypothetical protein	0.0155	1	1
Brugia malayi	TAR-binding protein	0.0076	0.4431	0.4764
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0097	0.5869	0.5834
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4431	0.4431
Schistosoma mansoni	ap endonuclease	0.0018	0.0288	0.0288
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4431	0.4431
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0097	0.5869	0.5869
Entamoeba histolytica	hypothetical protein	0.0034	0.1434	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0085	0.0085
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4431	0.4431
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.236	0.2494
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.4431	0.4764
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0288	0.5
Loa Loa (eye worm)	RNA binding protein	0.0076	0.4431	0.4764
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0288	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0065	0.3592	0.3844
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0097	0.5869	0.5869
Echinococcus granulosus	tar DNA binding protein	0.0076	0.4431	0.4383
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0065	0.3592	0.3592
Schistosoma mansoni	hypothetical protein	0.0015	0.0085	0.0085
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0288	0.0204
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0097	0.5869	0.5834
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.4431	0.4764
Brugia malayi	hypothetical protein	0.0034	0.1434	0.1479
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0288	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.1307	0.134
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.236	0.2494
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.9206	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0288	0.0222
Entamoeba histolytica	hypothetical protein	0.0034	0.1434	1
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0065	0.3592	1
Brugia malayi	Melibiase family protein	0.0065	0.3592	0.3844
Echinococcus multilocularis	geminin	0.0155	1	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0097	0.5869	0.5869
Entamoeba histolytica	hypothetical protein	0.0034	0.1434	1
Brugia malayi	MH2 domain containing protein	0.0144	0.9206	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0085	0.0085
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.4431	0.4383
Schistosoma mansoni	hypothetical protein	0.0032	0.1307	0.1307
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0288	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4431	0.4431
Schistosoma mansoni	hypothetical protein	0.0034	0.1434	0.1434

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.631 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)	12.5893 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	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: CHEMBL1899679

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 1535793