TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.797 | Formula: C14H14ClN3O3S
H donors: 2 H acceptors: 2 LogP: 2.81 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N=C(NNS(=O)(=O)c1ccccc1)COc1ccc(cc1)Cl
InChi: 1S/C14H14ClN3O3S/c15-11-6-8-12(9-7-11)21-10-14(16)17-18-22(19,20)13-4-2-1-3-5-13/h1-9,18H,10H2,(H2,16,17)
InChiKey: UIOFVZQNCNDOPI-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	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)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470

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
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0205	0.7092	0.8098
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0206	0.0235
Brugia malayi	hypothetical protein	0.0043	0.1323	0.1511
Trichomonas vaginalis	AGC family protein kinase	0.0205	0.7092	0.2217
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0206	0.029
Echinococcus multilocularis	cyclin dependent kinase	0.0182	0.6264	0.8832
Schistosoma mansoni	coup transcription factor	0.0012	0.0206	0.029
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0206	0.029
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.1059	0.1493
Giardia lamblia	Kinase, CMGC CDK	0.0182	0.6264	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0206	0.029
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0206	0.0235
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.1059	0.1493
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0206	0.029
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0206	0.0235
Brugia malayi	Pre-SET motif family protein	0.0036	0.1059	0.1209
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0206	0.029
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0206	0.029
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.1059	0.1493
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0206	0.0235
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0206	0.029
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1323	0.1866
Schistosoma mansoni	serine/threonine protein kinase	0.0182	0.6264	0.8832
Brugia malayi	cell division control protein 2 homolog	0.0182	0.6264	0.7152
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Giardia lamblia	Kinase, CMGC CDK	0.0182	0.6264	0.5
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0182	0.6264	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0206	0.029
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0182	0.6264	0.7152
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.1059	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0182	0.6264	0.8832
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0206	0.0235
Entamoeba histolytica	protein kinase, putative	0.0205	0.7092	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.1059	0.1493
Echinococcus multilocularis	cyclin dependent kinase 5	0.0182	0.6264	0.8832
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0206	0.029
Trypanosoma cruzi	cdc2-related kinase 3	0.0182	0.6264	0.5
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0205	0.7092	1
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0206	0.029
Plasmodium vivax	protein kinase Crk2	0.0182	0.6264	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0205	0.7092	0.8098
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0206	0.0235
Schistosoma mansoni	hypothetical protein	0.0043	0.1323	0.1866
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0206	0.0235
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0206	0.029
Entamoeba histolytica	cell division protein kinase 2, putative	0.0182	0.6264	0.8564
Echinococcus granulosus	cyclin dependent kinase 1	0.0182	0.6264	0.8832
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0206	0.029
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0206	0.0235
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0206	0.029
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0205	0.7092	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0206	0.0235
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0206	0.029
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0206	0.0235
Trypanosoma brucei	cdc2-related kinase 1	0.0182	0.6264	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0206	0.029
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0206	0.029
Echinococcus granulosus	cyclin dependent kinase 5	0.0182	0.6264	0.8832
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0206	0.0235
Trichomonas vaginalis	AGC family protein kinase	0.0205	0.7092	0.2217
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.1059	0.1493
Trypanosoma cruzi	cdc2-related kinase 1	0.0182	0.6264	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0206	0.029
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0206	0.029
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Schistosoma mansoni	serine/threonine protein kinase	0.0205	0.7092	1
Plasmodium falciparum	protein kinase 5	0.0182	0.6264	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.1059	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0206	0.0235
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1323	0.1866
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0206	0.029
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0206	0.029
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0206	0.0235
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0206	0.0235
Trypanosoma brucei	cdc2-related kinase 3	0.0182	0.6264	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Echinococcus multilocularis	cyclin dependent kinase 1	0.0182	0.6264	0.8832
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0206	0.029
Trypanosoma cruzi	cdc2-related kinase 1	0.0182	0.6264	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.1011	0.1426
Brugia malayi	nuclear hormone receptor	0.0012	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0206	0.0235
Schistosoma mansoni	serine/threonine protein kinase	0.0182	0.6264	0.8832
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0206	0.029
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0206	0.0235
Trichomonas vaginalis	AGC family protein kinase	0.0205	0.7092	0.2217
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0178	0.6126	0.6995
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0205	0.7092	0.8098
Brugia malayi	ecdysteroid receptor	0.0012	0.0206	0.0235
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0182	0.6264	0.5
Trypanosoma cruzi	cdc2-related kinase 3	0.0182	0.6264	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0206	0.029
Echinococcus multilocularis	cyclin dependent kinase 1	0.0182	0.6264	0.8832
Brugia malayi	Pre-SET motif family protein	0.0251	0.8758	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0182	0.6264	0.7152
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0206	0.029
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0182	0.6264	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0206	0.029
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0206	0.029
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0206	0.0235
Onchocerca volvulus		0.0036	0.1059	0.0871
Entamoeba histolytica	cell division protein kinase 2, putative	0.0182	0.6264	0.8564
Brugia malayi	Protein kinase domain containing protein	0.0182	0.6264	0.7152
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0206	0.029
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0206	0.029
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0182	0.6264	0.7152
Brugia malayi	steroid hormone receptor	0.0012	0.0206	0.0235
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1323	0.1866
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0206	0.029
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0206	0.029
Brugia malayi	Protein kinase domain containing protein	0.0205	0.7092	0.8098
Echinococcus granulosus	cyclin dependent kinase	0.0182	0.6264	0.8832
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1059	0.1209
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8758	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	9.2 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)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1508959

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 1375774