TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.524 | Formula: C21H19N3O3S2
H donors: 2 H acceptors: 4 LogP: 3.85 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CO/C(=C/1\C(=Nc2c(C1c1cccs1)c(O)nc(n2)SCc1ccccc1)C)/O
InChi: 1S/C21H19N3O3S2/c1-12-15(20(26)27-2)16(14-9-6-10-28-14)17-18(22-12)23-21(24-19(17)25)29-11-13-7-4-3-5-8-13/h3-10,16,26H,11H2,1-2H3,(H,23,24,25)/b20-15+
InChiKey: IUGHHWAIEJEGEN-HMMYKYKNSA-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	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	nervana 2	0.019	0.4932	0.9107
Trichomonas vaginalis	AGC family protein kinase	0.03	0.8972	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0099	0.1578	0.1317
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0193	0.5011	0.9258
Echinococcus granulosus	serine/threonine protein kinase	0.0203	0.5398	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0068	0.0441	0.0489
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0183	0.4656	0.5189
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0097	0.1499	0.1671
Brugia malayi	p70 ribosomal S6 kinase beta	0.029	0.8585	0.8541
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0099	0.1578	0.2671
Leishmania major	hypothetical protein, conserved	0.0137	0.2966	1
Echinococcus granulosus	protein kinase c iota type	0.0099	0.1578	0.2671
Brugia malayi	Pax transcription factor protein 2	0.0267	0.7737	0.7667
Brugia malayi	Hr1 repeat family protein	0.0099	0.1578	0.1317
Brugia malayi	latrophilin 2 splice variant baaae	0.0224	0.618	0.6061
Brugia malayi	Protein kinase domain containing protein	0.0099	0.1578	0.1317
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0441	0.0489
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0193	0.5011	0.9283
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.1578	0.2322
Echinococcus granulosus	NDR protein kinase	0.0099	0.1578	0.2671
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0068	0.0441	0.0491
Schistosoma mansoni	hypothetical protein	0.0224	0.618	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0183	0.4656	0.5189
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0068	0.0441	0.0425
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0068	0.0441	0.0489
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0099	0.1578	0.2671
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.0301	0.1013
Echinococcus granulosus	nervana 2	0.019	0.4932	0.9107
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0328	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0104	0.1746	0.2993
Schistosoma mansoni	serine/threonine kinase	0.0099	0.1578	0.2322
Brugia malayi	hypothetical protein	0.0088	0.118	0.0906
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0068	0.0441	0.1486
Loa Loa (eye worm)	AGC/AKT protein kinase	0.03	0.8972	0.894
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.1578	0.2322
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.019	0.4932	0.9107
Trichomonas vaginalis	AGC family protein kinase	0.03	0.8972	1
Trichomonas vaginalis	AGC family protein kinase	0.03	0.8972	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0137	0.2966	0.5496
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0099	0.1578	0.2671
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0441	0.0489
Echinococcus granulosus	serine threonine protein kinase nrc	0.0193	0.5011	0.9258
Entamoeba histolytica	protein kinase 2, putative	0.0193	0.5011	0.5432
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0099	0.1578	0.2671
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.0301	0.0191
Onchocerca volvulus		0.0267	0.7737	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0099	0.1578	0.1317
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0441	0.0489
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0099	0.1578	0.2671
Echinococcus granulosus	Glutaredoxin protein 5	0.019	0.4932	0.9107
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0203	0.5398	0.5878
Brugia malayi	isocitrate dehydrogenase	0.0068	0.0441	0.0145
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0183	0.4656	0.5022
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0301	0.0557
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0099	0.1578	0.1317
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0183	0.4656	0.449
Schistosoma mansoni	hypothetical protein	0.0104	0.1746	0.2602
Trichomonas vaginalis	AGC family protein kinase	0.03	0.8972	1
Entamoeba histolytica	protein kinase, putative	0.029	0.8585	0.9554
Echinococcus granulosus	GPCR family 2	0.0104	0.1746	0.2993
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0126	0.2581	1
Giardia lamblia	Kinase, AGC PKA	0.0193	0.5011	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0137	0.2966	0.5526
Schistosoma mansoni	serine/threonine-protein kinase	0.0203	0.5398	0.8695
Brugia malayi	Isocitrate dehydrogenase	0.0068	0.0441	0.0145
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0203	0.5398	0.5878
Trichomonas vaginalis	AGC family protein kinase	0.011	0.1965	0.219
Loa Loa (eye worm)	hypothetical protein	0.0137	0.2966	0.2748
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.0301	0.0219
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0099	0.1578	0.1317
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0068	0.0441	0.0491
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0301	0.0557
Loa Loa (eye worm)	pax transcription factor protein 2	0.0267	0.7737	0.7667
Brugia malayi	hypothetical protein	0.0137	0.2966	0.2748
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0104	0.1746	0.149
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.1578	0.2322
Toxoplasma gondii	AGC kinase	0.029	0.8585	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0099	0.1578	0.2671
Echinococcus multilocularis	protein kinase c epsilon type	0.0099	0.1578	0.2671
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.1578	0.2322
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0068	0.0441	0.0817
Trichomonas vaginalis	AGC family protein kinase	0.0099	0.1578	0.1759
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0099	0.1578	0.2671
Schistosoma mansoni	hypothetical protein	0.0104	0.1746	0.2602
Plasmodium vivax	ataxin-2 like protein, putative	0.0137	0.2966	0.5526
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0183	0.4656	0.5189
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0183	0.4656	0.449
Echinococcus granulosus	protein kinase C gamma type	0.0099	0.1578	0.2671
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.029	0.8585	0.8541
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.1578	0.2322
Echinococcus multilocularis	Glutaredoxin protein 5	0.019	0.4932	0.9107
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0099	0.1578	0.2671
Entamoeba histolytica	protein kinase, putative	0.03	0.8972	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0068	0.0441	0.0489
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0099	0.1578	0.1317
Echinococcus granulosus	protein kinase c epsilon type	0.0099	0.1578	0.2671
Schistosoma mansoni	hypothetical protein	0.0104	0.1746	0.2602
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.019	0.4932	0.9107
Trichomonas vaginalis	AGC family protein kinase	0.03	0.8972	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0104	0.1746	0.2993
Schistosoma mansoni	hypothetical protein	0.0104	0.1746	0.2602
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.0301	0.0219
Trichomonas vaginalis	AGC family protein kinase	0.03	0.8972	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0099	0.1578	0.2671
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0183	0.4656	0.5022
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0104	0.1746	0.149
Trypanosoma cruzi	PAB1-binding protein , putative	0.0137	0.2966	0.5496
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1746	0.149
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.1578	0.2322
Trypanosoma brucei	rac serine-threonine kinase, putative	0.03	0.8972	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0193	0.5011	0.9258
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0183	0.4656	0.5189
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0183	0.4656	0.5189
Trichomonas vaginalis	AGC family protein kinase	0.0099	0.1578	0.1759
Loa Loa (eye worm)	hypothetical protein	0.0224	0.618	0.6061
Loa Loa (eye worm)	hypothetical protein	0.0328	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0104	0.1746	0.149
Echinococcus multilocularis	GPCR, family 2	0.0104	0.1746	0.2993
Echinococcus multilocularis	serine threonine protein kinase	0.0099	0.1578	0.2671
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0104	0.1746	0.2993
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0193	0.5011	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0099	0.1578	0.2671
Echinococcus multilocularis	protein kinase c iota type	0.0099	0.1578	0.2671
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0099	0.1578	0.2671
Trichomonas vaginalis	AGC family protein kinase	0.0099	0.1578	0.1759
Toxoplasma gondii	LsmAD domain-containing protein	0.0137	0.2966	0.3101
Schistosoma mansoni	serine/threonine-protein kinase	0.0203	0.5398	0.8695
Schistosoma mansoni	atypical protein kinase C	0.0099	0.1578	0.2322
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0301	0.0335
Brugia malayi	protein kinase C II.	0.0099	0.1578	0.1317
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0099	0.1578	0.1317
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.1578	0.2322
Trichomonas vaginalis	AGC family protein kinase	0.03	0.8972	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0203	0.5398	1
Echinococcus multilocularis	nervana 2	0.019	0.4932	0.9107
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0068	0.0441	0.0817
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0183	0.4656	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0137	0.2966	0.5526
Trypanosoma brucei	PAB1-binding protein , putative	0.0137	0.2966	0.3306
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0099	0.1578	0.2671
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0193	0.5011	1
Echinococcus granulosus	nervana 2	0.019	0.4932	0.9107
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0068	0.0441	0.0145
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0183	0.4656	0.5189
Entamoeba histolytica	protein kinase, putative	0.03	0.8972	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0328	1	1
Trypanosoma cruzi	Protein kinase B	0.0203	0.5398	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0203	0.5398	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1578	0.1317
Brugia malayi	Protein kinase domain containing protein	0.0099	0.1578	0.1317
Brugia malayi	Protein kinase domain containing protein	0.03	0.8972	0.894
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0104	0.1746	0.2993
Entamoeba histolytica	protein kinase, putative	0.0099	0.1578	0.1474

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.9953 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)	17.7828 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1560976

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 1425804