TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.445 | Formula: C21H19NO4S
H donors: 1 H acceptors: 0 LogP: 4.76 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)Sc1c([nH]c2c1cccc2)c1cocc1
InChi: 1S/C21H19NO4S/c1-23-17-10-14(11-18(24-2)20(17)25-3)27-21-15-6-4-5-7-16(15)22-19(21)13-8-9-26-12-13/h4-12,22H,1-3H3
InChiKey: CQVOFPZSOZNUDQ-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
Onchocerca volvulus		0.0087	0.2237	0.255
Echinococcus granulosus	carbonic anhydrase	0.016	0.447	0.447
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0087	0.2237	0.2237
Plasmodium falciparum	carbonic anhydrase	0.016	0.447	1
Echinococcus granulosus	aldo keto reductase	0.0301	0.8773	0.8773
Echinococcus multilocularis	aldo keto reductase	0.0301	0.8773	0.8773
Echinococcus granulosus	carbonic anhydrase	0.016	0.447	0.447
Echinococcus granulosus	carbonic anhydrase	0.016	0.447	0.447
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.016	0.447	0.447
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Mycobacterium ulcerans	oxidoreductase	0.0301	0.8773	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0301	0.8773	1
Echinococcus multilocularis	carbonic anhydrase	0.016	0.447	0.447
Onchocerca volvulus		0.0301	0.8773	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Loa Loa (eye worm)	carbonic anhydrase 3	0.0341	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Echinococcus granulosus	voltage gated potassium channel subunit	0.0087	0.2237	0.2237
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0087	0.2237	0.5
Loa Loa (eye worm)	oxidoreductase	0.0301	0.8773	0.8773
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0301	0.8773	1
Loa Loa (eye worm)	oxidoreductase	0.0301	0.8773	0.8773
Loa Loa (eye worm)	oxidoreductase	0.0301	0.8773	0.8773
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0087	0.2237	0.2237
Trypanosoma brucei	aldo-keto reductase, putative	0.0301	0.8773	0.842
Toxoplasma gondii	aldose reductase, putative	0.0301	0.8773	1
Schistosoma mansoni	aldo-keto reductase	0.0301	0.8773	0.8773
Loa Loa (eye worm)	oxidoreductase	0.0301	0.8773	0.8773
Onchocerca volvulus		0.0301	0.8773	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.016	0.447	0.447
Schistosoma mansoni	pol-related	0.0301	0.8773	0.8773
Toxoplasma gondii	hypothetical protein	0.016	0.447	0.3417
Echinococcus multilocularis	aldo keto reductase	0.0301	0.8773	0.8773
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0341	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Schistosoma mansoni	potassium channel beta	0.0087	0.2237	0.2237
Entamoeba histolytica	aldose reductase, putative	0.0301	0.8773	1
Plasmodium vivax	aldehyde reductase, putative	0.0087	0.2237	0.5
Echinococcus multilocularis	aldehyde reductase	0.0214	0.6108	0.6108
Echinococcus multilocularis	carbonic anhydrase	0.016	0.447	0.447
Trichomonas vaginalis	aldo/keto reductase, putative	0.0301	0.8773	1
Schistosoma mansoni	aldo-keto reductase	0.0301	0.8773	0.8773
Echinococcus granulosus	hypothetical protein	0.0301	0.8773	0.8773
Trypanosoma brucei	prostaglandin f synthase	0.0301	0.8773	0.842
Schistosoma mansoni	carbonic anhydrase	0.016	0.447	0.447
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0087	0.2237	0.2237
Leishmania major	aldo-keto reductase-like protein	0.0301	0.8773	0.842
Onchocerca volvulus		0.0301	0.8773	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.016	0.447	0.447
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0301	0.8773	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0341	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Mycobacterium tuberculosis	Probable oxidoreductase	0.0301	0.8773	1
Echinococcus multilocularis	aldo keto reductase	0.0301	0.8773	0.8773
Loa Loa (eye worm)	oxidoreductase	0.0301	0.8773	0.8773
Echinococcus granulosus	aldo keto reductase	0.0301	0.8773	0.8773
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0341	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Echinococcus granulosus	aldehyde reductase	0.0214	0.6108	0.6108
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0301	0.8773	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0341	1	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.447	0.447
Echinococcus granulosus	aldo keto reductase	0.0301	0.8773	0.8773
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Leishmania major	carbonic anhydrase-like protein	0.0341	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.016	0.447	0.447
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Schistosoma mansoni	hypothetical protein	0.003	0.0497	0.0497
Schistosoma mansoni	carbonic anhydrase-related	0.016	0.447	0.447
Giardia lamblia	Aldose reductase	0.0301	0.8773	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0301	0.8773	0.8773
Loa Loa (eye worm)	hypothetical protein	0.016	0.447	0.447
Schistosoma mansoni	carbonic anhydrase-related	0.016	0.447	0.447
Entamoeba histolytica	aldose reductase, putative	0.0301	0.8773	1
Echinococcus multilocularis	carbonic anhydrase	0.016	0.447	0.447
Brugia malayi	Thrombospondin type 1 domain containing protein	0.003	0.0497	0.0497
Entamoeba histolytica	aldose reductase, putative	0.0301	0.8773	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Schistosoma mansoni	hypothetical protein	0.016	0.447	0.447
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.016	0.447	0.447
Onchocerca volvulus		0.003	0.0497	0.0566
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0301	0.8773	0.8773
Brugia malayi	NADH-dependent xylose reductase	0.0087	0.2237	0.2237
Echinococcus granulosus	carbonic anhydrase II	0.0341	1	1
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.003	0.0497	0.0497
Onchocerca volvulus		0.0301	0.8773	1
Echinococcus multilocularis	carbonic anhydrase II	0.0341	1	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0341	1	1
Onchocerca volvulus		0.0301	0.8773	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0341	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Trypanosoma cruzi	aldo-keto reductase	0.0301	0.8773	0.842
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0087	0.2237	0.2237
Loa Loa (eye worm)	hypothetical protein	0.016	0.447	0.447
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Trichomonas vaginalis	aldo/keto reductase, putative	0.0301	0.8773	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Loa Loa (eye worm)	hypothetical protein	0.0301	0.8773	0.8773
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0341	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Echinococcus multilocularis	aldo keto reductase	0.0301	0.8773	0.8773
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	0.8773	0.8773
Onchocerca volvulus		0.0301	0.8773	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.016	0.447	0.447
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0301	0.8773	1
Giardia lamblia	Aldose reductase	0.0301	0.8773	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0301	0.8773	0.842
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0301	0.8773	0.8773
Trypanosoma cruzi	aldo/keto reductase, putative	0.0301	0.8773	0.842
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	0.8773	0.8773
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0301	0.8773	0.8773
Leishmania major	prostaglandin f synthase, putative	0.0301	0.8773	0.842
Mycobacterium leprae	Conserved hypothetical protein	0.0214	0.6108	0.5922
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0301	0.8773	0.842
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	0.8773	1
Schistosoma mansoni	carbonic anhydrase-related	0.016	0.447	0.447

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 70 %	Cell cycle arrest in human HeLa cells assessed as accumulation at G2/M phase at 100 nM after 24 hrs by propidium iodide staining based flow cytometry analysis (Rvb = 0.10 %)	ChEMBL.	22044164
IC50 (functional)	= 33 nM	Growth inhibition of human MCF7 cells after 96 hrs	ChEMBL.	22044164

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22044164

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: CHEMBL1940257

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1589833