TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 335.461 | Formula: C18H25NO3S
H donors: 1 H acceptors: 2 LogP: 4.35 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C(=O)NC1CCCCC1C)C)CSc1ccccc1
InChi: 1S/C18H25NO3S/c1-13-8-6-7-11-16(13)19-18(21)14(2)22-17(20)12-23-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,19,21)
InChiKey: KQLRRWLXBOSPKE-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

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
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0373	0.0911
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Echinococcus granulosus	carbonic anhydrase	0.0089	0.1949	0.4752
Echinococcus multilocularis	Tolloid protein 1	0.0024	0.0351	0.0421
Giardia lamblia	Aldose reductase	0.0025	0.0373	1
Schistosoma mansoni	carbonic anhydrase-related	0.0089	0.1949	0.4934
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0025	0.0373	1
Onchocerca volvulus		0.0046	0.0894	0.375
Onchocerca volvulus	Matrilysin homolog	0.0102	0.2277	1
Echinococcus granulosus	aldo keto reductase	0.0025	0.0373	0.0482
Echinococcus multilocularis	carbonic anhydrase	0.0089	0.1949	0.4752
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0025	0.0373	1
Toxoplasma gondii	hypothetical protein	0.0089	0.1949	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0089	0.1949	0.1897
Loa Loa (eye worm)	carbonic anhydrase 3	0.0164	0.3804	0.929
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Mycobacterium leprae	PROBABLE HYDROLASE	0.0056	0.1142	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0164	0.3804	0.929
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0168	0.3887	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1142	0.2788
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0178	0.4134	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0164	0.3804	0.3763
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0025	0.0373	1
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0046	0.0894	0.2051
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0023	0.0314	0.0768
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0025	0.0373	0.1879
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0158
Echinococcus multilocularis	carbonic anhydrase	0.0089	0.1949	0.4752
Schistosoma mansoni	voltage-gated potassium channel	0.0025	0.0365	0.0606
Entamoeba histolytica	aldose reductase, putative	0.0025	0.0373	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Schistosoma mansoni	carbonic anhydrase	0.0089	0.1949	0.4934
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0025	0.0373	0.031
Brugia malayi	Hemopexin family protein	0.0065	0.1369	0.1312
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0023	0.0314	0.0323
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0089	0.1949	0.4761
Loa Loa (eye worm)	AStacin protease	0.0015	0.0129	0.0315
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0025	0.0373	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0056	0.1142	0.1084
Brugia malayi	Matrixin family protein	0.0111	0.2504	0.2455
Echinococcus granulosus	carbonic anhydrase II	0.0164	0.3804	0.9776
Brugia malayi	Matrixin family protein	0.0046	0.0894	0.0835
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0023	0.0314	0.0251
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0102	0.2277	1
Giardia lamblia	Aldose reductase	0.0025	0.0373	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0089	0.1949	0.1897
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0025	0.0373	0.031
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0023	0.0314	0.0323
Schistosoma mansoni	hypothetical protein	0.0089	0.1949	0.4934
Schistosoma mansoni	aldo-keto reductase	0.0025	0.0373	0.0627
Echinococcus multilocularis	carbonic anhydrase II	0.0164	0.3804	0.9776
Onchocerca volvulus		0.0025	0.0373	0.1394
Loa Loa (eye worm)	oxidoreductase	0.0025	0.0373	0.0911
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0158
Loa Loa (eye worm)	matrixin family protein	0.0102	0.2277	0.5561
Loa Loa (eye worm)	matrix metalloproteinase	0.0046	0.0894	0.2184
Loa Loa (eye worm)	hypothetical protein	0.002	0.0241	0.0589
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0024	0.0351	0.0856
Loa Loa (eye worm)	oxidoreductase	0.0025	0.0373	0.0911
Echinococcus granulosus	carbonic anhydrase	0.0089	0.1949	0.4752
Loa Loa (eye worm)	oxidoreductase	0.0025	0.0373	0.0911
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0024	0.0351	0.0566
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0089	0.1949	0.1897
Schistosoma mansoni	carbonic anhydrase-related	0.0089	0.1949	0.4934
Mycobacterium ulcerans	oxidoreductase	0.0025	0.0373	0.2863
Echinococcus granulosus	aldo keto reductase	0.0025	0.0373	0.0482
Schistosoma mansoni	hypothetical protein	0.0065	0.1369	0.3347
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0164	0.3804	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0894	0.2184
Brugia malayi	Matrixin family protein	0.0046	0.0894	0.0835
Echinococcus granulosus	hypothetical protein	0.0025	0.0373	0.0482
Schistosoma mansoni	pol-related	0.0025	0.0373	0.0627
Loa Loa (eye worm)	matrixin family protein	0.0111	0.2504	0.6116
Entamoeba histolytica	aldose reductase, putative	0.0025	0.0373	0.5
Onchocerca volvulus		0.0025	0.0373	0.1394
Brugia malayi	Matrixin family protein	0.0046	0.0894	0.0835
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Trichomonas vaginalis	aldo/keto reductase, putative	0.0025	0.0373	1
Entamoeba histolytica	aldose reductase, putative	0.0025	0.0373	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0056	0.1142	1
Onchocerca volvulus		0.0025	0.0373	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0176	0.4094	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Echinococcus granulosus	carbonic anhydrase	0.0089	0.1949	0.4752
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0089	0.1949	0.1897
Echinococcus multilocularis	aldo keto reductase	0.0025	0.0373	0.0482
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0025	0.0373	0.031
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Echinococcus granulosus	aldo keto reductase	0.0025	0.0373	0.0482
Loa Loa (eye worm)	oxidoreductase	0.0025	0.0373	0.0911
Mycobacterium tuberculosis	Probable oxidoreductase	0.0025	0.0373	0.2863
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Onchocerca volvulus	Matrilysin homolog	0.0046	0.0894	0.375
Leishmania major	carbonic anhydrase-like protein	0.0164	0.3804	1
Schistosoma mansoni	carbonic anhydrase-related	0.0089	0.1949	0.4934
Trichomonas vaginalis	aldo/keto reductase, putative	0.0025	0.0373	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0021	0.0278	0.6914
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0164	0.3804	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0049	0.0957	0.2223
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Echinococcus multilocularis	aldo keto reductase	0.0025	0.0373	0.0482
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0164	0.3804	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0089	0.1949	0.1897
Onchocerca volvulus		0.0025	0.0373	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1949	0.4761
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0164	0.3804	1
Brugia malayi	Matrixin family protein	0.0046	0.0894	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0327	0.0798
Onchocerca volvulus		0.0065	0.1369	0.5894
Loa Loa (eye worm)	oxidoreductase	0.0025	0.0373	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0894	0.2184
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0025	0.0373	0.0482
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0021	0.0278	0.6914
Schistosoma mansoni	voltage-gated potassium channel	0.0025	0.0365	0.0606
Echinococcus multilocularis	aldo keto reductase	0.0025	0.0373	0.0482
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0025	0.0373	0.031
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1949	0.4761
Schistosoma mansoni	aldo-keto reductase	0.0025	0.0373	0.0627
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Trichomonas vaginalis	aldo-keto reductase, putative	0.0025	0.0373	1
Echinococcus multilocularis	aldo keto reductase	0.0025	0.0373	0.0482
Onchocerca volvulus		0.0025	0.0373	0.1394
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0164	0.3804	0.3763
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0025	0.0373	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1949	0.4761
Onchocerca volvulus		0.0025	0.0373	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0894	0.2184
Echinococcus granulosus	Tolloid protein 1	0.0024	0.0351	0.0421
Trypanosoma brucei	carbonic anhydrase-like protein	0.0164	0.3804	1
Echinococcus multilocularis	carbonic anhydrase	0.0089	0.1949	0.4752
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0168	0.3887	1
Mycobacterium ulcerans	hydrolase	0.0056	0.1142	1
Plasmodium falciparum	carbonic anhydrase	0.0089	0.1949	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	9.285 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1719215

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 1515985