TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.4 | Formula: C17H17N3O3S
H donors: 0 H acceptors: 3 LogP: 2.78 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=S(=O)(c1ccccc1)N1CCN(CC1)c1noc2c1cccc2
InChi: 1S/C17H17N3O3S/c21-24(22,14-6-2-1-3-7-14)20-12-10-19(11-13-20)17-15-8-4-5-9-16(15)23-18-17/h1-9H,10-13H2
InChiKey: LFFHBDFEHPUUQU-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	plexin	0.0188	0.206	0.227
Echinococcus multilocularis		0.0187	0.2047	0.2256
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0077	0.0298	0.0298
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0159	0.1599	0.1685
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0299	0.3818	0.4208
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0356	0.472	0.472
Echinococcus granulosus	plexin a4	0.0225	0.2648	0.2648
Brugia malayi	hypothetical protein	0.0085	0.0428	0.0382
Brugia malayi	Protein kinase domain containing protein	0.0111	0.0848	0.0849
Schistosoma mansoni	nephrin	0.0078	0.0318	0.0351
Loa Loa (eye worm)	plexin A	0.0225	0.2648	0.2919
Brugia malayi	Furin-like cysteine rich region family protein	0.0631	0.9073	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0077	0.0298	0.0298
Echinococcus granulosus	neuroglian	0.0073	0.0234	0.0234
Loa Loa (eye worm)	TK protein kinase	0.0159	0.1599	0.1762
Brugia malayi	Plexin repeat family protein	0.0188	0.206	0.2197
Schistosoma mansoni	hypothetical protein	0.0085	0.0428	0.0471
Echinococcus granulosus	semaphorin 1A	0.0085	0.0428	0.0428
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0077	0.0298	0.0329
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0077	0.0298	0.0329
Echinococcus multilocularis	hypothetical protein	0.0085	0.0428	0.0471
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0631	0.9073	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0077	0.0298	0.0298
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0136	0.1245	0.1372
Schistosoma mansoni	tyrosine kinase	0.0631	0.9073	1
Echinococcus granulosus	epidermal growth factor receptor	0.0631	0.9073	0.9073
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0428	0.0471
Schistosoma mansoni	tyrosine kinase	0.0382	0.5131	0.5655
Loa Loa (eye worm)	SRC-1	0.0077	0.0298	0.0329
Schistosoma mansoni	tyrosine kinase	0.0356	0.4728	0.5211
Echinococcus granulosus	tyrosine protein kinase HCK	0.0061	0.0043	0.0043
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0069	0.0172	0.019
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0077	0.0298	0.0298
Loa Loa (eye worm)	sema domain-containing protein	0.0085	0.0428	0.0471
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0077	0.0298	0.0329
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0382	0.5131	0.5131
Echinococcus multilocularis	fibroblast growth factor receptor 4	0.0144	0.1365	0.1505
Echinococcus granulosus	basic fibroblast growth factor receptor 1 A	0.0144	0.1365	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0444	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0188	0.206	0.227
Schistosoma mansoni	hypothetical protein	0.0085	0.0428	0.0471
Echinococcus multilocularis	semaphorin 5B	0.0085	0.0428	0.0471
Echinococcus multilocularis	epidermal growth factor receptor	0.0631	0.9073	1
Brugia malayi	hypothetical protein	0.0085	0.0428	0.0382
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1336	0.1472
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0069	0.0172	0.0172
Echinococcus granulosus	tyrosine protein kinase Blk	0.0069	0.0172	0.0172
Schistosoma mansoni	tyrosine kinase	0.0273	0.3416	0.3765
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0077	0.0298	0.0329
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0428	0.0471
Schistosoma mansoni	tyrosine kinase	0.0144	0.1365	0.1505
Echinococcus multilocularis	plexin a4	0.0225	0.2648	0.2919
Entamoeba histolytica	tyrosin kinase, putative	0.0063	0.0077	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0282	0.3545	0.3907
Brugia malayi	SRC-1	0.0077	0.0298	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0066	0.013	0.0143
Brugia malayi	Sema domain containing protein	0.0085	0.0428	0.0382
Loa Loa (eye worm)	TK protein kinase	0.0069	0.0172	0.019
Schistosoma mansoni	tyrosine kinase	0.0356	0.4728	0.5211
Onchocerca volvulus		0.0142	0.1336	0.3521
Brugia malayi	ephrin receptor 1 precursor	0.0092	0.0549	0.0517
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0077	0.0298	0.0298
Echinococcus granulosus	insulin receptor	0.035	0.4636	0.4636
Onchocerca volvulus	Tyrosine kinase homolog	0.0248	0.3007	1
Schistosoma mansoni	tyrosine kinase	0.0382	0.5131	0.5655
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0069	0.0172	0.019
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0085	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0428	0.0471
Echinococcus multilocularis	ephrin type A receptor 4 A	0.0183	0.1987	0.219
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0428	0.0471
Schistosoma mansoni	tyrosine kinase	0.035	0.4636	0.5109
Echinococcus granulosus	ephrin type A receptor 4 A	0.0183	0.1987	0.1987
Entamoeba histolytica	protein kinase domain containing protein	0.0063	0.0077	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0077	0.0298	0.0298
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0077	0.0298	0.0298
Brugia malayi	Sema domain containing protein	0.0085	0.0428	0.0382
Echinococcus granulosus	epidermal growth factor receptor	0.0382	0.5131	0.5131
Loa Loa (eye worm)	hypothetical protein	0.012	0.099	0.1091
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0356	0.472	0.5202
Echinococcus multilocularis	epidermal growth factor receptor	0.0382	0.5131	0.5655
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0066	0.013	0.013
Schistosoma mansoni	tyrosine kinase	0.035	0.4636	0.5109
Loa Loa (eye worm)	sema domain-containing protein	0.0085	0.0428	0.0471
Loa Loa (eye worm)	TK protein kinase	0.0061	0.0043	0.0048
Onchocerca volvulus		0.0188	0.206	0.6327
Schistosoma mansoni	plexin	0.0103	0.0717	0.079
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0282	0.3545	0.3907
Echinococcus granulosus	roundabout 2	0.0086	0.0448	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0717	0.079
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0069	0.0172	0.019
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0428	0.0471
Echinococcus granulosus	semaphorin 5B	0.0085	0.0428	0.0428
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0282	0.3545	0.3545
Brugia malayi	Tyrosine-protein kinase abl-1	0.0153	0.151	0.1586
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0061	0.0043	0.0048
Echinococcus multilocularis	roundabout 2	0.0086	0.0448	0.0494
Onchocerca volvulus		0.0207	0.237	0.7529
Brugia malayi	Protein kinase domain containing protein	0.035	0.4636	0.5063
Schistosoma mansoni	semaphorin 5-related	0.0085	0.0428	0.0471
Schistosoma mansoni	ephrin receptor	0.0168	0.174	0.1917
Echinococcus multilocularis	basic fibroblast growth factor receptor 1 A	0.0144	0.1365	0.1505
Brugia malayi	Tyrosine-protein kinase abl-1	0.0136	0.1245	0.1291
Loa Loa (eye worm)	TK/INSR protein kinase	0.035	0.4636	0.5109
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0428	0.0471
Schistosoma mansoni	tyrosine kinase	0.0077	0.0298	0.0329
Schistosoma mansoni	tyrosine kinase	0.0077	0.0298	0.0329
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0299	0.3818	0.4154
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0085	0.0093
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0077	0.0298	0.0329
Brugia malayi	plexin A	0.0225	0.2648	0.2852
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0077	0.0298	0.0298
Echinococcus multilocularis	insulin receptor	0.035	0.4636	0.5109
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0401
Echinococcus granulosus	twitchin	0.0073	0.0234	0.0234
Brugia malayi	protein-tyrosine kinase	0.0069	0.0172	0.0098
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0077	0.0298	0.0329
Echinococcus multilocularis	neuroglian	0.0073	0.0234	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0072	0.023	0.0254
Schistosoma mansoni	tyrosine kinase	0.0356	0.4728	0.5211
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0077	0.0298	0.0329
Echinococcus granulosus	tyrosine kinase	0.0069	0.0172	0.0172
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0077	0.0298	0.0329
Schistosoma mansoni	hypothetical protein	0.0103	0.0717	0.079
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0401
Loa Loa (eye worm)	TK/EPH protein kinase	0.0207	0.2357	0.2597
Schistosoma mansoni	cell adhesion molecule	0.0071	0.0215	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0085	0.0093
Echinococcus granulosus	fibroblast growth factor receptor 4	0.0144	0.1365	0.1365
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0077	0.0298	0.0329

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (ADMET)	= 5.82 %	Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth at 50 ug/mL after 72 hrs by MTT assay	ChEMBL.	25240097
GI (functional)	= 99 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as inhibition of cell growth at 3.125 ug/mL after 7 days by MABA method	ChEMBL.	25240097
IC50 (ADMET)	= 429.55 ug ml-1	Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth after 72 hrs by MTT assay	ChEMBL.	25240097
MIC (functional)	= 3.12 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 7 days by MABA method	ChEMBL.	25240097

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: CHEMBL3338545

Bibliographic References

No literature references available for this target.

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Detailed information for compound 933871