TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 405.465 | Formula: C20H23NO6S
H donors: 2 H acceptors: 5 LogP: 3.78 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C[C@H](C(=O)O)NS(=O)(=O)c1ccccc1Oc1ccc(c(c1)C)C(CC)C
InChi: 1S/C20H23NO6S/c1-4-13(2)16-10-9-15(11-14(16)3)27-18-7-5-6-8-19(18)28(25,26)21-17(12-22)20(23)24/h5-13,17,21H,4H2,1-3H3,(H,23,24)/t13?,17-/m1/s1
InChiKey: ITSGDKGKKFOYGG-LRHAYUFXSA-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	caspase 1, apoptosis-related cysteine peptidase	Starlite/ChEMBL	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
Echinococcus granulosus	caspase 8	caspase 1, apoptosis-related cysteine peptidase	383 aa	312 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	TAR-binding protein	0.0861	0.83	0.83
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0	0.5
Brugia malayi	isocitrate dehydrogenase	0.0066	0.0341	0.0341
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0032	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0179	0.0179
Brugia malayi	MH2 domain containing protein	0.0034	0.0021	0.0021
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0032	0	0.5
Loa Loa (eye worm)	Smad1	0.0034	0.0021	0.0021
Brugia malayi	Latrophilin receptor protein 2	0.0326	0.2946	0.2946
Echinococcus multilocularis	smad	0.0034	0.0021	0.0025
Schistosoma mansoni	hypothetical protein	0.0705	0.6735	0.8114
Loa Loa (eye worm)	MH2 domain-containing protein	0.0498	0.4663	0.4663
Entamoeba histolytica	hypothetical protein	0.0032	0	0.5
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0034	0.0021	0.0025
Brugia malayi	TAR-binding protein	0.0861	0.83	0.83
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0326	0.2946	0.2946
Echinococcus granulosus	tar DNA binding protein	0.0861	0.83	1
Onchocerca volvulus		0.0467	0.4358	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0066	0.0341	0.0411
Brugia malayi	hypothetical protein	0.0467	0.4358	0.4358
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0066	0.0341	0.0411
Schistosoma mansoni	smad	0.0034	0.0021	0.0025
Brugia malayi	Smad1	0.0034	0.0021	0.0021
Loa Loa (eye worm)	RNA binding protein	0.0861	0.83	0.83
Loa Loa (eye worm)	MH2 domain-containing protein	0.0034	0.0021	0.0021
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0066	0.0341	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0066	0.0341	0.0341
Schistosoma mansoni	tar DNA-binding protein	0.0861	0.83	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1031	1	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0066	0.0341	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0861	0.83	0.83
Schistosoma mansoni	tar DNA-binding protein	0.0861	0.83	1
Brugia malayi	MH2 domain containing protein	0.0498	0.4663	0.4663
Brugia malayi	MH1 domain containing protein	0.0034	0.0021	0.0021
Echinococcus granulosus	caspase 2	0.0071	0.0393	0.0473
Treponema pallidum	DNA ligase (lig)	0.0032	0	0.5
Echinococcus granulosus	apoptotic protease activating factor 1	0.005	0.0179	0.0216
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0034	0.0021	0.0025
Onchocerca volvulus		0.005	0.0179	0.0411
Brugia malayi	RNA binding protein	0.0861	0.83	0.83
Loa Loa (eye worm)	hypothetical protein	0.1031	1	1
Echinococcus multilocularis	GPCR, family 2	0.0326	0.2946	0.355
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0066	0.0341	0.0411
Schistosoma mansoni	hypothetical protein	0.005	0.0179	0.0216
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0	0.5
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0032	0	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0066	0.0341	1
Schistosoma mansoni	hypothetical protein	0.0326	0.2946	0.355
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0034	0.0021	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0467	0.4358	0.4358
Loa Loa (eye worm)	hypothetical protein	0.0705	0.6735	0.6735
Schistosoma mansoni	tar DNA-binding protein	0.0861	0.83	1
Schistosoma mansoni	hypothetical protein	0.0326	0.2946	0.355
Schistosoma mansoni	tar DNA-binding protein	0.0861	0.83	1
Loa Loa (eye worm)	hypothetical protein	0.0326	0.2946	0.2946
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0393	0.0393
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0066	0.0341	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0326	0.2946	0.355
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0066	0.0341	1
Brugia malayi	Isocitrate dehydrogenase	0.0066	0.0341	0.0341
Echinococcus multilocularis	isocitrate dehydrogenase	0.0066	0.0341	0.0411
Schistosoma mansoni	Smad4	0.0034	0.0021	0.0025
Brugia malayi	MH2 domain containing protein	0.0034	0.0021	0.0021
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0066	0.0341	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0034	0.0021	0.0021
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0032	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0861	0.83	1
Schistosoma mansoni	hypothetical protein	0.0326	0.2946	0.355
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0066	0.0341	0.0411
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0066	0.0341	0.0411
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0021	0.0025
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0032	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0	0.5
Brugia malayi	Cell death protein 3 precursor	0.0071	0.0393	0.0393
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0066	0.0341	0.5
Echinococcus granulosus	GPCR family 2	0.0326	0.2946	0.355
Trichomonas vaginalis	replication factor C large subunit, putative	0.0032	0	0.5
Echinococcus granulosus	Smad4	0.0034	0.0021	0.0025
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0034	0.0021	0.0025
Brugia malayi	hypothetical protein	0.005	0.0179	0.0179
Echinococcus multilocularis	apoptotic protease activating factor 1	0.005	0.0179	0.0216
Echinococcus multilocularis	caspase 2	0.0071	0.0393	0.0473
Echinococcus granulosus	mothers against decapentaplegic 5	0.0034	0.0021	0.0025
Echinococcus multilocularis	tar DNA binding protein	0.0861	0.83	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0071	0.0393	0.0473
Brugia malayi	RNA recognition motif domain containing protein	0.0861	0.83	0.83
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0326	0.2946	0.355
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0021	0.0025
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0032	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0326	0.2946	0.355
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0066	0.0341	1
Giardia lamblia	Replication factor C, subunit 1	0.0032	0	0.5
Onchocerca volvulus	Cell death protein 3 homolog	0.0071	0.0393	0.0901
Echinococcus granulosus	smad	0.0034	0.0021	0.0025
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0066	0.0341	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0705	0.6735	0.6735
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0326	0.2946	0.2946
Toxoplasma gondii	isocitrate dehydrogenase	0.0066	0.0341	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1031	1	1
Chlamydia trachomatis	DNA ligase	0.0032	0	0.5
Brugia malayi	MH1 domain containing protein	0.0034	0.0021	0.0021
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0021	0.0025
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0032	0	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0498	0.4663	0.4663
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0326	0.2946	0.355
Schistosoma mansoni	hypothetical protein	0.0326	0.2946	0.355
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0032	0	0.5
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0066	0.0341	0.0411
Echinococcus multilocularis	Smad4	0.0034	0.0021	0.0025

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 uM	Inhibitory concentration against caspase-1 was determined	ChEMBL.	11591522
IC50 (binding)	= 1 uM	Inhibitory concentration against caspase-1 was determined	ChEMBL.	11591522
Ki (binding)	= 0.1 uM	Binding affinity towards caspase-1 was determined	ChEMBL.	11591522
Ki (binding)	= 0.1 uM	Binding affinity towards caspase-1 was determined	ChEMBL.	11591522

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: CHEMBL330143

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 155170