TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.509 | Formula: C18H21N3OS2
H donors: 1 H acceptors: 1 LogP: 4.43 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cn1c(NCC2CCCCC2)nc2c(c1=O)sc(c2)c1cscc1
InChi: 1S/C18H21N3OS2/c1-21-17(22)16-14(9-15(24-16)13-7-8-23-11-13)20-18(21)19-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H,19,20)
InChiKey: XEQBLLUGQHCLJO-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	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
Brugia malayi	RNA 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
Schistosoma mansoni	tar DNA-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
Schistosoma japonicum	TAR DNA-binding protein 43, putative	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
Loa Loa (eye worm)	RNA 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
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
Echinococcus granulosus	tar DNA 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 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
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.157	0.8986
Plasmodium vivax	DNA gyrase subunit B, putative	0.0664	1	1
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0108	0.0977	0.1791
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0664	1	1
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0108	0.0977	0.1791
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0155	0.1747	1
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0108	0.0977	0.1791
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0472	0.2699
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0155	0.1747	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0472	0.2699
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0155	0.1747	1
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0155	0.1747	0.3202
Plasmodium falciparum	DNA gyrase subunit B	0.0664	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0472	0.2699
Leishmania major	DNA topoisomerase ii	0.0108	0.0977	0.1791
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0384	0.5455	1
Plasmodium vivax	DNA topoisomerase II, putative	0.0155	0.1747	0.1747
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0472	0.2699
Brugia malayi	TAR-binding protein	0.0076	0.0472	0.2699
Schistosoma mansoni	DNA topoisomerase II	0.0155	0.1747	1
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0108	0.0977	0.1791
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0228	0.2938	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0472	0.2699
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0384	0.5455	1
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0155	0.1747	1
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0155	0.1747	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.157	0.8986
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0472	0.2699
Trypanosoma brucei	DNA topoisomerase ii	0.0384	0.5455	1
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0664	1	1
Mycobacterium ulcerans	DNA gyrase subunit B	0.0664	1	1
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0664	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0977	0.5592
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0384	0.5455	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0977	0.5592
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0472	0.2699
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0472	0.2699
Loa Loa (eye worm)	TOPoisomerase family member	0.0155	0.1747	1
Giardia lamblia	DNA topoisomerase II	0.0134	0.1409	1
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0155	0.1747	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0435	0.6292	0.6292
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0155	0.1747	1
Brugia malayi	Probable DNA topoisomerase II	0.0155	0.1747	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0472	0.2699
Plasmodium falciparum	DNA topoisomerase 2	0.0155	0.1747	0.1747
Leishmania major	mitochondrial DNA topoisomerase II	0.0384	0.5455	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0472	0.2699
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0155	0.1747	1
Entamoeba histolytica	DNA topoisomerase II, putative	0.0155	0.1747	1
Brugia malayi	RNA binding protein	0.0076	0.0472	0.2699
Brugia malayi	MH2 domain containing protein	0.0144	0.157	0.8986
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0472	0.2699

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.631 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)	1.9953 uM	PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.3109 uM	PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (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)	19.9526 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (Class of assay: confirmatory)	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: CHEMBL1904077

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 1553522