TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 525.487 | Formula: C27H28INS
H donors: 0 H acceptors: 0 LogP: 8.76 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1cccc(c1)Sc1cc2ccccc2[n+](c1)CCCCCc1ccccc1.[I-]
InChi: 1S/C27H28NS.HI/c1-22-11-10-16-25(19-22)29-26-20-24-15-7-8-17-27(24)28(21-26)18-9-3-6-14-23-12-4-2-5-13-23;/h2,4-5,7-8,10-13,15-17,19-21H,3,6,9,14,18H2,1H3;1H/q+1;/p-1
InChiKey: NOIYHRQVXBUVAI-UHFFFAOYSA-M

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
Echinococcus multilocularis	glycogen phosphorylase	0.0117	0.2086	0.2718
Entamoeba histolytica	glycogen phosphorylase, putative	0.0117	0.2086	0.3079
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0985	0.1195
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.0621	0.5
Trypanosoma cruzi	thymidine kinase, putative	0.0267	0.5408	1
Schistosoma mansoni	glycogen phosphorylase	0.0117	0.2086	0.2718
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0117	0.2086	0.2945
Trypanosoma brucei	PAB1-binding protein , putative	0.0051	0.0621	0.1148
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0621	0.0517
Echinococcus granulosus	Na+ dependent nucleoside transporter	0.0351	0.7276	0.9899
Giardia lamblia	Thymidine kinase	0.0267	0.5408	1
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0627	0.0699
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0985	0.1195
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.0985	0.0885
Onchocerca volvulus		0.0052	0.0627	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0474	1	1
Schistosoma mansoni	glycogen phosphorylase	0.0051	0.0607	0.0672
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0469	0.048
Echinococcus multilocularis	geminin	0.0354	0.7349	1
Loa Loa (eye worm)	hypothetical protein	0.0474	1	1
Trichomonas vaginalis	thymidine kinase, putative	0.0267	0.5408	1
Echinococcus multilocularis	thymidine kinase	0.026	0.5265	0.7117
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0469	0.0352
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0121	0.0012
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0985	0.1195
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0469	0.048
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.0621	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0121	0.0012
Schistosoma mansoni	thymidine kinase	0.026	0.5265	0.7117
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.0985	0.0885
Onchocerca volvulus		0.0474	1	1
Onchocerca volvulus		0.0055	0.0698	0.0584
Echinococcus multilocularis	survival motor neuron protein 1	0.0253	0.5097	0.6884
Schistosoma mansoni	hypothetical protein	0.0052	0.0627	0.0699
Echinococcus granulosus	geminin	0.0354	0.7349	1
Echinococcus granulosus	Glycosyl transferase family 35	0.0117	0.2086	0.2718
Brugia malayi	hypothetical protein	0.0051	0.0621	0.0505
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.026	0.5265	0.7117
Trypanosoma brucei	RNA helicase, putative	0.0081	0.1275	0.2357
Echinococcus multilocularis	glycogen phosphorylase	0.0117	0.2086	0.2718
Echinococcus multilocularis	solute carrier family 28	0.0351	0.7276	0.9899
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0121	0.0012
Echinococcus multilocularis	thymidine kinase	0.026	0.5265	0.7117
Echinococcus granulosus	survival motor neuron protein 1	0.0253	0.5097	0.6884
Echinococcus granulosus	glycogen phosphorylase	0.0117	0.2086	0.2718
Trichomonas vaginalis	thymidine kinase, putative	0.0267	0.5408	1
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.0985	0.0875
Trypanosoma brucei	thymidine kinase	0.0267	0.5408	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0469	0.048
Mycobacterium tuberculosis	Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase)	0.0055	0.0698	1
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.0985	0.1195
Entamoeba histolytica	cytidine deaminase, putative	0.0055	0.0698	0.019
Schistosoma mansoni	glycogen phosphorylase	0.0117	0.2086	0.2718
Echinococcus granulosus	solute carrier family 28	0.0351	0.7276	0.9899
Trichomonas vaginalis	thymidine kinase, putative	0.0267	0.5408	1
Loa Loa (eye worm)	glycogen phosphorylase	0.0117	0.2086	0.1998
Schistosoma mansoni	lozenge	0.0059	0.0801	0.094
Mycobacterium ulcerans	cytidine deaminase	0.0055	0.0698	1
Echinococcus granulosus	concentrative Na nucleoside cotransporter	0.0351	0.7276	0.9899
Echinococcus multilocularis	cytidine deaminase	0.0055	0.0698	0.0798
Echinococcus granulosus	glycogen phosphorylase	0.0117	0.2086	0.2718
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0469	0.048
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0469	0.0363
Echinococcus multilocularis	sodium:nucleoside cotransporter 2	0.0229	0.4565	0.6148
Brugia malayi	RNA binding protein	0.0068	0.0985	0.0875
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0985	0.1195
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0117	0.2086	0.2945
Echinococcus multilocularis	Protein lozenge	0.0059	0.0801	0.094
Toxoplasma gondii	cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein	0.0055	0.0698	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0117	0.2086	0.3079
Mycobacterium leprae	PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE)	0.0055	0.0698	0.5
Echinococcus granulosus	thymidine kinase	0.026	0.5265	0.7117
Schistosoma mansoni	hypothetical protein	0.0055	0.0709	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0253	0.5097	0.5042
Leishmania major	cytidine deaminase-like protein	0.0055	0.0698	0.0162
Trypanosoma cruzi	cytidine deaminase-like protein, putative	0.0055	0.0698	0.0162
Brugia malayi	cytidine deaminase, identical	0.0055	0.0698	0.0584
Leishmania major	thymidine kinase, putative	0.0267	0.5408	1
Schistosoma mansoni	hypothetical protein	0.0354	0.7349	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0985	0.1195
Trypanosoma brucei	cytidine deaminase	0.0055	0.0698	0.1291
Echinococcus multilocularis	concentrative Na+ nucleoside cotransporter	0.0351	0.7276	0.9899
Entamoeba histolytica	thymidine kinase, putative	0.0267	0.5408	1
Brugia malayi	hypothetical protein	0.0253	0.5097	0.5037
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0469	0.048
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0117	0.2086	0.1988
Echinococcus granulosus	cytidine deaminase	0.0055	0.0698	0.0798
Loa Loa (eye worm)	RNA binding protein	0.0068	0.0985	0.0885
Chlamydia trachomatis	glycogen phosphorylase	0.0117	0.2086	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0627	0.0511
Schistosoma mansoni	hypothetical protein	0.0081	0.1275	0.1596
Echinococcus multilocularis	transfer RNA-Ile	0.026	0.5265	0.7117
Trypanosoma cruzi	thymidine kinase, putative	0.0267	0.5408	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0469	0.048
Echinococcus granulosus	tar DNA binding protein	0.0068	0.0985	0.1195
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0469	0.048
Brugia malayi	TAR-binding protein	0.0068	0.0985	0.0875
Brugia malayi	carbohydrate phosphorylase	0.0117	0.2086	0.1988
Schistosoma mansoni	hypothetical protein	0.0354	0.7349	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0117	0.2086	0.2718
Trypanosoma cruzi	cytidine deaminase-like protein	0.0055	0.0698	0.0162
Giardia lamblia	Glycogen phosphorylase	0.0117	0.2086	0.2945
Loa Loa (eye worm)	runx1	0.0059	0.0801	0.0698
Onchocerca volvulus		0.0055	0.0698	0.0584
Brugia malayi	hypothetical protein	0.0033	0.0217	0.0096
Echinococcus granulosus	thymidine kinase	0.026	0.5265	0.7117
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.0621	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.4 ug ml-1	Antimicrobial activity against Cryptococcus neoformans ATCC 90113 by alamar blue assay	ChEMBL.	21402432
IC50 (functional)	= 20 ug ml-1	Antimicrobial activity against Candida albicans ATCC 90028 by alamar blue assay	ChEMBL.	21402432
MFC (functional)	= 20 ug ml-1	Antimicrobial activity against Cryptococcus neoformans ATCC 90113 by CLSI method	ChEMBL.	21402432
MFC (functional)	> 20 ug ml-1	Antimicrobial activity against Candida albicans ATCC 90028 by CLSI method	ChEMBL.	21402432
MIC (functional)	= 2.5 ug ml-1	Antimicrobial activity against Cryptococcus neoformans ATCC 90113 by CLSI method	ChEMBL.	21402432
MIC (functional)	> 20 ug ml-1	Antimicrobial activity against Candida albicans ATCC 90028 by CLSI method	ChEMBL.	21402432

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Cryptococcus neoformans	ChEMBL23	21402432

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: CHEMBL1773634

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 1560132