TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.905 | Formula: C11H16ClN2O2S3-
H donors: 2 H acceptors: 2 LogP: 3.39 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(CNCc1cc2c(s1)sc(c2)S(=O)(=O)N)C.[Cl-]
InChi: 1S/C11H16N2O2S3.ClH/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)17-11(8)16-9;/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15);1H/p-1
InChiKey: VYIQRSJYDUWELD-UHFFFAOYSA-M

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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Toxoplasma gondii	protease inhibitor PI2	0.004	0.0386	0.042
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.004	0.0386	0.0306
Schistosoma mansoni	lamin	0.0027	0.0166	0.0083
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.0196	0.3175	0.3175
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.0279	0.0197
Echinococcus multilocularis	geminin	0.0171	0.2722	0.2661
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0108	0.0108
Loa Loa (eye worm)	selenium donor protein	0.0023	0.0083	0.0083
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0196	0.3175	0.3118
Echinococcus multilocularis	dihydrofolate reductase	0.058	1	1
Echinococcus granulosus	agrin	0.004	0.0386	0.0306
Echinococcus multilocularis	follistatin	0.004	0.0386	0.0306
Brugia malayi	FolC bifunctional protein	0.0196	0.3175	0.3118
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0196	0.3175	0.3118
Mycobacterium ulcerans	thymidylate synthase	0.0163	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.004	0.0386	0.0386
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0108	0.0108
Brugia malayi	SPARC precursor	0.004	0.0386	0.0306
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.0279	0.0197
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.0279	0.0197
Loa Loa (eye worm)	hypothetical protein	0.004	0.0386	0.0386
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.004	0.0386	0.042
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0196	0.3175	0.4355
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0108	0.0108
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE)	0.0067	0.0866	0.079
Onchocerca volvulus	Putative organic anion transporter	0.0058	0.0713	0.1975
Brugia malayi	sodium-independent organic anion transporter family protein	0.0058	0.0713	0.0635
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0108	0.0108
Leishmania major	folylpolyglutamate synthetase	0.0196	0.3175	0.4289
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0108	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0279	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0279	0.0279
Echinococcus granulosus	carbonic anhydrase	0.0034	0.0279	0.0197
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0078	0.1064	0.1361
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0147	0.23	0.2235
Brugia malayi	sodium-independent organic anion transporter family protein	0.0058	0.0713	0.0635
Loa Loa (eye worm)	hypothetical protein	0.004	0.0386	0.0386
Mycobacterium ulcerans	phosphoribosylformylglycinamidine synthase II	0.0023	0.0083	0.0083
Brugia malayi	secreted modular calcium-binding protein 1	0.004	0.0386	0.0306
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0108	0.0024
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0034	0.0279	0.0279
Echinococcus multilocularis	carbonic anhydrase II	0.0147	0.23	0.2235
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.004	0.0386	0.0306
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0147	0.23	0.2235
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0713	0.0713
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0713	0.0713
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0196	0.3175	0.4289
Plasmodium falciparum	carbonic anhydrase	0.0034	0.0279	0.0383
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.0279	0.0197
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.004	0.0386	0.0306
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.004	0.0386	0.042
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.0302	0.5047	0.5006
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0196	0.3175	0.3118
Chlamydia trachomatis	dihydrofolate reductase	0.058	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0428	0.7291	1
Echinococcus multilocularis	musashi	0.0027	0.0166	0.0083
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0196	0.3175	1
Schistosoma mansoni	hypothetical protein	0.0171	0.2722	0.2661
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.004	0.0386	0.042
Loa Loa (eye worm)	agrin synaptic family protein	0.004	0.0386	0.0386
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0058	0.0713	0.0713
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.004	0.0386	0.042
Brugia malayi	hypothetical protein	0.0058	0.0713	0.0635
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0147	0.23	0.23
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0108	0.5
Schistosoma mansoni	lamin	0.0027	0.0166	0.0083
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	0.0067	0.0866	0.0866
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0108	0.0034
Mycobacterium ulcerans	phosphoribosylaminoimidazole synthetase	0.0067	0.0866	0.0866
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0108	0.5
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.058	1	1
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.0279	0.0197
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0108	0.0108
Schistosoma mansoni	hypothetical protein	0.0171	0.2722	0.2661
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0157	0.0157
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0108	0.0108
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.0302	0.5047	0.5047
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0108	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0108	0.0108
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.0279	0.0197
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0428	0.7291	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0108	0.0034
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0058	0.0713	0.0635
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.058	1	1
Onchocerca volvulus		0.0058	0.0713	0.1975
Mycobacterium tuberculosis	Phosphoribosylformylglycinamidine synthase II PurL (FGAM synthase II)	0.0023	0.0083	0.0083
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.0279	0.0197
Brugia malayi	thymidylate synthase	0.0163	0.2587	0.2525
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0147	0.23	0.2235
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0196	0.3175	0.3118
Brugia malayi	intermediate filament protein	0.0027	0.0166	0.0083
Plasmodium falciparum	selenide water dikinase, putative	0.0023	0.0083	0.0114
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0196	0.3175	0.4289
Echinococcus multilocularis	lamin	0.0027	0.0166	0.0083
Onchocerca volvulus		0.004	0.0386	0.0909
Plasmodium vivax	selenophosphate synthetase, putative	0.0023	0.0083	0.0114
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0058	0.0713	0.0635
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0196	0.3175	0.4289
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0428	0.7291	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0166	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0279	0.0279
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0108	0.0034
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0108	0.5
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.0196	0.3175	0.3175
Onchocerca volvulus		0.0058	0.0713	0.1975
Brugia malayi	hypothetical protein	0.0058	0.0713	0.0635
Loa Loa (eye worm)	hypothetical protein	0.004	0.0386	0.0386
Echinococcus granulosus	lamin dm0	0.0027	0.0166	0.0083
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.004	0.0386	0.0386
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0166	0.0083
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0147	0.23	0.2235
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0713	0.0713
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0108	0.0024
Schistosoma mansoni	agrin	0.004	0.0386	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0108	0.0108
Mycobacterium tuberculosis	Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt	0.0044	0.0465	0.0465
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.0279	0.0197
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.0279	0.0197
Onchocerca volvulus	Putative organic anion transporter	0.0058	0.0713	0.1975
Toxoplasma gondii	transporter, major facilitator family protein	0.0058	0.0713	0.0874
Onchocerca volvulus		0.0027	0.0166	0.0191
Onchocerca volvulus		0.0053	0.0626	0.1689
Onchocerca volvulus		0.0058	0.0713	0.1975
Leishmania major	carbonic anhydrase-like protein	0.0147	0.23	0.3075
Trypanosoma brucei	carbonic anhydrase-like protein	0.0147	0.23	0.3075
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0108	0.0024
Schistosoma mansoni	follistatin	0.004	0.0386	0.0306
Schistosoma mansoni	carbonic anhydrase	0.0034	0.0279	0.0197
Echinococcus granulosus	geminin	0.0171	0.2722	0.2661
Trypanosoma cruzi	MFS transporter, putative	0.0058	0.0713	0.0874
Brugia malayi	prostaglandin transporter	0.0058	0.0713	0.0635
Schistosoma mansoni	folylpolyglutamate synthase	0.0196	0.3175	0.3118
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0428	0.7291	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.058	1	1
Echinococcus multilocularis	thymidylate synthase	0.0163	0.2587	0.2525
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0713	0.0713
Brugia malayi	sodium-independent organic anion transporter family protein	0.0058	0.0713	0.0635
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0058	0.0713	0.0635
Onchocerca volvulus		0.0058	0.0713	0.1975
Onchocerca volvulus		0.0067	0.0866	0.2474
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0163	0.2587	0.2525
Schistosoma mansoni	organic anion transporter	0.0058	0.0713	0.0635
Loa Loa (eye worm)	thymidylate synthase	0.0163	0.2587	0.2587
Brugia malayi	hypothetical protein	0.0078	0.1064	0.0989
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0108	0.0108
Echinococcus granulosus	carbonic anhydrase	0.0034	0.0279	0.0197
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0108	0.0024
Onchocerca volvulus		0.0058	0.0713	0.1975
Brugia malayi	Dihydrofolate reductase	0.058	1	1
Echinococcus multilocularis	agrin	0.004	0.0386	0.0306
Echinococcus multilocularis	lamin dm0	0.0027	0.0166	0.0083
Echinococcus granulosus	lamin	0.0027	0.0166	0.0083
Treponema pallidum	folylpolyglutamate synthetase (folC)	0.0196	0.3175	0.5
Onchocerca volvulus		0.0163	0.2587	0.8083
Onchocerca volvulus		0.0027	0.0166	0.0191
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0147	0.23	0.3075
Echinococcus multilocularis	expressed protein	0.004	0.0386	0.0306
Echinococcus granulosus	thymidylate synthase	0.0163	0.2587	0.2525
Echinococcus granulosus	intermediate filament protein	0.0027	0.0166	0.0083
Loa Loa (eye worm)	FolC protein	0.0196	0.3175	0.3175
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0196	0.3175	0.4355
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0196	0.3175	0.4289
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0147	0.23	0.3075
Wolbachia endosymbiont of Brugia malayi	phosphoribosylaminoimidazole synthetase	0.0067	0.0866	0.1578
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0108	0.0108
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0058	0.0713	0.0635
Echinococcus granulosus	dihydrofolate reductase	0.058	1	1
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.0196	0.3175	0.3118
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.004	0.0386	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0713	0.0713
Echinococcus granulosus	follistatin	0.004	0.0386	0.0306
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0428	0.7291	1
Toxoplasma gondii	hypothetical protein	0.0034	0.0279	0.0271
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0166	0.0083
Schistosoma mansoni	dihydrofolate reductase	0.058	1	1
Echinococcus granulosus	carbonic anhydrase II	0.0147	0.23	0.2235
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0163	0.2587	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0713	0.0713
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0034	0.0279	0.0197
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0166	0.0166
Loa Loa (eye worm)	carbonic anhydrase 3	0.0147	0.23	0.23
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0196	0.3175	1
Loa Loa (eye worm)	dihydrofolate reductase	0.058	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0166	0.0166
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.0302	0.5047	1
Onchocerca volvulus	Putative organic anion transporter	0.0058	0.0713	0.1975
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0713	0.0713
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0163	0.2587	0.2525
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0034	0.0279	0.0197
Mycobacterium tuberculosis	Hypothetical protein	0.0078	0.1064	0.1064
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0108	0.0108
Echinococcus granulosus	carbonic anhydrase	0.0034	0.0279	0.0197
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0108	0.0108
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0428	0.7291	1
Schistosoma mansoni	organic anion transporter	0.0058	0.0713	0.0635
Schistosoma mansoni	hypothetical protein	0.0034	0.0279	0.0197

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (binding)	= 0.0000000025 M	In vitro inhibitory activity against human carbonic anhydrase II	ChEMBL.	2061922
Inhibition (functional)	= 97 %	The ability of each test compound to inhibit albino rabbit iris and ciliary body carbonic anhydrase post topical instillation was assessed ex vivo	ChEMBL.	2061922
Ki (binding)	= 0.0000000044 M	In vitro binding affinity against human carbonic anhydrase II	ChEMBL.	2061922
logD (ADMET)	= 8.4	Partition coefficient (logD7.4)	ChEMBL.	2061922
pKa	= 7.9	Dissociation constant (pKa)	ChEMBL.	2061922

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: 179696

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 77551