TDR Targets

Basic information

Technical information

TDR Targets ID: 1587769
Name: ZINC06639859
MW: 383.461 | Formula: C21H21NO4S
H donors: 0 H acceptors: 2 LogP: 4.27 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N(S(=O)(=O)c1ccccc1)CCOc1ccccc1
InChi: 1S/C21H21NO4S/c1-25-21-15-9-8-14-20(21)22(16-17-26-18-10-4-2-5-11-18)27(23,24)19-12-6-3-7-13-19/h2-15H,16-17H2,1H3
InChiKey: GPJLGAIEUOJUFW-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

T5318010

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	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 %
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0009	0.0009
Mycobacterium leprae	PROBABLE TRANSFERASE	0.0075	0.0124	0.0225
Leishmania major	hypothetical protein, conserved	0.0045	0.0041	0.0039
Brugia malayi	hypothetical protein	0.003	0.0002	0.0002
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0027	0.0027
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0027	0.0025
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1364	0.367	0.367
Brugia malayi	beta-lactamase family protein	0.004	0.0027	0.0027
Brugia malayi	follicle stimulating hormone receptor	0.0256	0.0622	0.0622
Plasmodium vivax	SET domain protein, putative	0.0033	0.0009	0.2773
Trichomonas vaginalis	conserved hypothetical protein	0.1673	0.452	1
Echinococcus granulosus	carbonic anhydrase	0.1364	0.367	0.367
Brugia malayi	hypothetical protein	0.004	0.0027	0.0027
Onchocerca volvulus		0.0226	0.0538	0.8445
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0084	0.0084
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0009	0.0009
Brugia malayi	beta-lactamase	0.004	0.0027	0.0027
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1364	0.367	0.367
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.006	0.0084	0.0084
Onchocerca volvulus	Putative sulfate transporter	0.0226	0.0538	0.8445
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0261	0.0635	0.2136
Loa Loa (eye worm)	hypothetical protein	0.004	0.0027	0.0027
Loa Loa (eye worm)	carbonic anhydrase 3	0.3665	1	1
Schistosoma mansoni	carbonic anhydrase	0.1599	0.4316	0.4316
Loa Loa (eye worm)	hypothetical protein	0.004	0.0027	0.0027
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.023	0.055	0.055
Mycobacterium ulcerans	hypothetical protein	0.004	0.0027	0.0022
Trypanosoma cruzi	hypothetical protein, conserved	0.0045	0.0041	0.0039
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0027	0.0027
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1364	0.367	0.367
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.003	0.0002	0.0002
Chlamydia trachomatis	sulfate transporter	0.0036	0.0017	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0027	0.0027
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1364	0.367	0.367
Schistosoma mansoni	carbonic anhydrase-related	0.1364	0.367	0.367
Entamoeba histolytica	bacterial transferase hexapeptide family protein	0.0045	0.0041	0.0032
Brugia malayi	Pre-SET motif family protein	0.023	0.055	0.055
Leishmania major	hypothetical protein, conserved	0.004	0.0027	0.0025
Toxoplasma gondii	ABC1 family protein	0.004	0.0027	0.0068
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0036	0.0017	0.0041
Trypanosoma brucei	carbonic anhydrase-like protein	0.3665	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0009	0.0009
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0027	0.0027
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0009	0.0019
Trichomonas vaginalis	conserved hypothetical protein	0.1673	0.452	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1364	0.367	0.367
Onchocerca volvulus		0.004	0.0027	0.0421
Schistosoma mansoni	hypothetical protein	0.0041	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.004	0.0027	0.0027
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.267	0.7263	0.7263
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0027	0.0022
Trypanosoma cruzi	hypothetical protein, conserved	0.0045	0.0041	0.0039
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0078	0.0132	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0027	0.0027
Echinococcus multilocularis	carbonic anhydrase	0.1364	0.367	0.367
Loa Loa (eye worm)	hypothetical protein	0.004	0.0027	0.0027
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0036	0.0017	0.0015
Onchocerca volvulus		0.004	0.0027	0.0421
Mycobacterium ulcerans	carbonic anhydrase	0.1673	0.452	1
Echinococcus multilocularis	carbonic anhydrase	0.1364	0.367	0.367
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0084	0.0084
Echinococcus granulosus	geminin	0.0186	0.043	0.043
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0027	0.0027
Echinococcus granulosus	carbonic anhydrase	0.1364	0.367	0.367
Mycobacterium ulcerans	beta-lactamase	0.004	0.0027	0.0022
Schistosoma mansoni	hypothetical protein	0.0186	0.043	0.043
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0859	0.2282	0.7922
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.3665	1	1
Mycobacterium ulcerans	lipase LipD	0.004	0.0027	0.0022
Loa Loa (eye worm)	hypothetical protein	0.1364	0.367	0.367
Schistosoma mansoni	carbonic anhydrase-related	0.1364	0.367	0.367
Loa Loa (eye worm)	hypothetical protein	0.004	0.0027	0.0027
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.3665	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1364	0.367	0.367
Onchocerca volvulus		0.0262	0.0638	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0027	0.0025
Entamoeba histolytica	ankyrin, putative	0.0078	0.0132	0.0245
Echinococcus multilocularis	carbonic anhydrase II	0.3665	1	1
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0027	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0027	0.0027
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0009	0.0009
Entamoeba histolytica	carbonic anhydrase, putative	0.1599	0.4316	1
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0078	0.0132	1
Echinococcus granulosus	carbonic anhydrase II	0.3665	1	1
Leishmania major	carbonic anhydrase-like protein	0.3665	1	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.3665	1	1
Loa Loa (eye worm)	beta-lactamase	0.004	0.0027	0.0027
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0027	0.0025
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0036	0.0017	0.0015
Schistosoma mansoni	carbonic anhydrase-related	0.1364	0.367	0.367
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0253	0.0613	0.206
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0027	0.0027
Schistosoma mansoni	carbonic anhydrase	0.1364	0.367	0.367
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.3665	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0009	0.0009
Mycobacterium ulcerans	carbonic anhydrase	0.1599	0.4316	0.9547
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0027	0.0022
Leishmania major	carbonic anhydrase family protein, putative	0.1599	0.4316	0.4315
Trypanosoma brucei	hypothetical protein, conserved	0.0045	0.0041	0.0039
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0256	0.0622	0.0622
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0009	0.0009
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.3665	1	1
Echinococcus multilocularis	geminin	0.0186	0.043	0.043
Toxoplasma gondii	hypothetical protein	0.1364	0.367	1
Schistosoma mansoni	hypothetical protein	0.1364	0.367	0.367
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1074	0.2873	1
Plasmodium falciparum	carbonic anhydrase	0.1364	0.367	1
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.0124	0.0215
Entamoeba histolytica	acetyltransferase, putative	0.0078	0.0132	0.0245
Trichomonas vaginalis	set domain proteins, putative	0.0262	0.0638	0.1359
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1599	0.4316	1
Echinococcus multilocularis	carbonic anhydrase	0.1364	0.367	0.367
Mycobacterium leprae	Probable transmembrane transport protein	0.0261	0.0635	0.1417
Mycobacterium ulcerans	transferase	0.0075	0.0124	0.0237
Trichomonas vaginalis	maltose O-acetyltransferase, putative	0.0075	0.0124	0.0215
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0036	0.0017	0.0015
Schistosoma mansoni	hypothetical protein	0.0186	0.043	0.043
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0078	0.0132	0.0368
Echinococcus granulosus	dynactin 5 p25	0.0078	0.0132	0.0132
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.3665	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0009	0.0009
Brugia malayi	Pre-SET motif family protein	0.0033	0.0009	0.0009
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0005	0.0005
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0036	0.0017	0.0041
Brugia malayi	beta-lactamase family protein	0.004	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.1364	0.367	0.367
Plasmodium vivax	sulfate transporter, putative	0.0036	0.0017	0.6026
Onchocerca volvulus		0.0075	0.0124	0.1938
Mycobacterium tuberculosis	Possible siderophore-binding protein	0.0045	0.0041	0.0048
Onchocerca volvulus		0.0033	0.0009	0.0137
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.1	0.2669	0.9284
Mycobacterium ulcerans	hypothetical protein	0.0045	0.0041	0.0053
Onchocerca volvulus		0.004	0.0027	0.0421
Loa Loa (eye worm)	hypothetical protein	0.004	0.0027	0.0027
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0031	0.0031
Echinococcus granulosus	carbonic anhydrase	0.1364	0.367	0.367
Schistosoma mansoni	hypothetical protein	0.004	0.0027	0.0027

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7079 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	21.1923 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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: CHEMBL1888874

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 1587769