TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 361.457 | Formula: C22H19NO2S
H donors: 1 H acceptors: 1 LogP: 4.69 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1CC(=Nc2c(S1)cccc2)c1cccc(c1)O
InChi: 1S/C22H19NO2S/c1-25-18-11-9-15(10-12-18)22-14-20(16-5-4-6-17(24)13-16)23-19-7-2-3-8-21(19)26-22/h2-13,22,24H,14H2,1H3
InChiKey: ZYVHLPYWOHGTDC-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
Schistosoma mansoni	aldehyde dehydrogenase	0.0141	0.383	0.3786
Echinococcus granulosus	polycomb protein SCMH1	0.0055	0.1103	0.167
Trichomonas vaginalis	set domain proteins, putative	0.0277	0.8123	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1045	0.0982
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0595	0.0528
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0141	0.383	0.4827
Onchocerca volvulus		0.0039	0.0595	0.018
Trypanosoma cruzi	polo-like protein kinase, putative	0.0212	0.6083	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1345	0.1906
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0218	0.6254	1
Brugia malayi	Bromodomain containing protein	0.0087	0.2105	0.279
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0595	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.0671	0.0971
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0212	0.6083	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0595	0.0843
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0212	0.6083	0.7339
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0055	0.1103	0.104
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0595	0.0843
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0595	0.0843
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0595	0.0848
Echinococcus multilocularis	polycomb protein SCMH1	0.0055	0.1103	0.167
Trypanosoma brucei	polo-like protein kinase	0.0212	0.6083	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.076	0.1077
Onchocerca volvulus		0.0055	0.1103	0.0843
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1045	0.1576
Toxoplasma gondii	ABC1 family protein	0.0039	0.0595	0.041
Trichomonas vaginalis	CAMK family protein kinase	0.0212	0.6083	0.729
Schistosoma mansoni	bromodomain containing protein	0.0073	0.1675	0.1616
Schistosoma mansoni	serine/threonine protein kinase	0.0212	0.6083	0.6055
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0189	0.0268
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0141	0.383	0.6079
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0212	0.6083	0.9723
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0141	0.383	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0212	0.6083	0.9723
Trichomonas vaginalis	CAMK family protein kinase	0.0212	0.6083	0.729
Brugia malayi	beta-lactamase family protein	0.0039	0.0595	0.0591
Brugia malayi	beta-lactamase family protein	0.0039	0.0595	0.0591
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0457	0.0625
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.2683	0.2775
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0069	0.1544	0.2383
Echinococcus granulosus	SAM and MBT domain containing protein	0.0055	0.1103	0.167
Brugia malayi	beta-lactamase	0.0039	0.0595	0.0591
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0457	0.0389
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0055	0.1103	0.167
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.2683	0.2775
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0069	0.1544	0.2383
Brugia malayi	serine/threonine-protein kinase plk-2	0.0212	0.6083	0.858
Onchocerca volvulus		0.0039	0.0595	0.018
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0595	0.0843
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0179	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0595	0.0843
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0218	0.6254	1
Onchocerca volvulus		0.0277	0.8123	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0595	0.0848
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.025	0.7296	1
Schistosoma mansoni	hypothetical protein	0.0024	0.0109	0.0039
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0595	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1083	0.1534
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0416	0.0559
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0063	0.1345	0.2062
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0141	0.383	0.6079
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1103	0.1563
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.1045	0.1246
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0141	0.383	1
Onchocerca volvulus		0.0039	0.0595	0.018
Trichomonas vaginalis	CAMK family protein kinase	0.0212	0.6083	0.729
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0063	0.1345	0.1284
Brugia malayi	Bromodomain containing protein	0.0044	0.0758	0.0828
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1948	0.2761
Brugia malayi	Pre-SET motif family protein	0.0243	0.7058	1
Brugia malayi	PHD-finger family protein	0.0029	0.0266	0.0112
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0595	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0595	0.0843
Schistosoma mansoni	aldehyde dehydrogenase	0.0141	0.383	0.3786
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0847	0.12
Brugia malayi	mbt repeat family protein	0.0055	0.1103	0.1331
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0595	0.0843
Trichomonas vaginalis	CAMK family protein kinase	0.0212	0.6083	0.729
Trichomonas vaginalis	CAMK family protein kinase	0.0212	0.6083	0.729
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.0671	0.0971
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0063	0.1345	0.2062
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0109	0.0154
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0055	0.1103	0.0843
Echinococcus granulosus	histone acetyltransferase MYST2	0.0063	0.1345	0.2062
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0179	0.011
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0595	0.0843
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0055	0.1083	0.102
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0595	0.0528
Toxoplasma gondii	aldehyde dehydrogenase	0.0141	0.383	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0595	0.0591
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0141	0.383	0.5894
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0457	0.0389
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0212	0.6083	0.8618
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0055	0.1083	0.102
Brugia malayi	mbt repeat family protein	0.0055	0.1103	0.1331
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0063	0.1345	0.1684
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0055	0.1083	0.1638
Schistosoma mansoni	sex comb on midleg homolog	0.0055	0.1103	0.104
Trichomonas vaginalis	CAMK family protein kinase	0.0212	0.6083	0.729
Loa Loa (eye worm)	MBCTL1	0.0063	0.1345	0.1906
Echinococcus granulosus	histone lysine methyltransferase setb	0.0055	0.1083	0.1638
Schistosoma mansoni	sex comb on midleg homolog	0.0055	0.1103	0.104
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0063	0.1345	0.2062
Trichomonas vaginalis	CAMK family protein kinase	0.0212	0.6083	0.729
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1045	0.0982
Loa Loa (eye worm)	mbt repeat family protein	0.0055	0.1103	0.1563
Giardia lamblia	Kinase, PLK	0.0212	0.6083	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0243	0.7058	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1045	0.1576
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.1045	0.1481
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0212	0.6083	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1045	0.1576
Schistosoma mansoni	kinase	0.0108	0.2772	0.2721
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1045	0.0982
Brugia malayi	Pre-SET motif family protein	0.0035	0.0457	0.039
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1045	0.1576
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0141	0.383	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0917	0.13
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0179	0.0176
Trypanosoma cruzi	polo-like protein kinase, putative	0.0212	0.6083	1

Activities

No activities found for this compound.

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: CHEMBL496466

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1183142