TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.652 | Formula: C21H35N3O2S2
H donors: 2 H acceptors: 4 LogP: 5.1 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Sc1nnc(s1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.[O-]CC[N+](C)(C)C
InChi: 1S/C16H22N2OS2.C5H13NO/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6;1-6(2,3)4-5-7/h7-8,19H,1-6H3,(H,18,20);4-5H2,1-3H3
InChiKey: BIGKSANVDOHQAR-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Cyclooxygenase	Starlite/ChEMBL	References
Rattus norvegicus	Arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

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	nephrin	0.0057	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Onchocerca volvulus	Peroxidasin homolog	0.01	0.0188	0.0015
Trichomonas vaginalis	CAMK family protein kinase	0.1441	0.4179	0.4115
Brugia malayi	serine/threonine kinase 12	0.0074	0.0109	0.0109
Entamoeba histolytica	serine/threonine protein kinase, putative	0.3396	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0037	0	0.5
Brugia malayi	serine/threonine-protein kinase 6	0.0074	0.0109	0.0109
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0173	0.0173
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0109	0.0109
Echinococcus multilocularis	Immunoglobulin	0.0052	0.0045	0.0045
Onchocerca volvulus	Tyrosine kinase homolog	0.03	0.0783	0.0621
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0354	0.0942	0.0942
Brugia malayi	Animal haem peroxidase family protein	0.01	0.0188	0.0188
Echinococcus granulosus	defective proboscis extension response	0.0052	0.0045	0.0045
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0052	0.0045	0.0045
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0037	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0045	0.0045
Schistosoma mansoni	peroxidasin	0.0095	0.0173	0.0173
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0037	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0037	0	0.5
Echinococcus multilocularis	Immunoglobulin	0.0052	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0037	0	0.5
Brugia malayi	hypothetical protein	0.0052	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0045	0.0045
Schistosoma mansoni	vesicular amine transporter	0.0052	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0037	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0037	0	0.5
Echinococcus multilocularis	roundabout 2	0.0064	0.0078	0.0078
Echinococcus granulosus	Serine:threonine protein kinase PLK4	0.1153	0.3322	0.3322
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.3396	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0173	0.0173
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0037	0	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.0173	0.0173
Loa Loa (eye worm)	CYP4Cod1	0.0056	0.0055	0.0055
Trichomonas vaginalis	CAMK family protein kinase	0.3396	1	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.3396	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0173	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0045	0.0045
Echinococcus granulosus	twitchin	0.007	0.0098	0.0098
Trypanosoma brucei	cytochrome P450, putative	0.0056	0.0055	0.0055
Trichomonas vaginalis	CAMK family protein kinase	0.3396	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0037	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0037	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0078	0.0078
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0052	0.0045	0.0045
Schistosoma mansoni	cell adhesion molecule	0.0059	0.0064	0.0064
Echinococcus multilocularis	aurora kinase A	0.0074	0.0109	0.0109
Loa Loa (eye worm)	cytochrome P450 family protein	0.0056	0.0055	0.0055
Brugia malayi	Cytochrome P450 family protein	0.0056	0.0055	0.0055
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0037	0	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0037	0	0.5
Loa Loa (eye worm)	AUR protein kinase	0.0074	0.0109	0.0109
Trichomonas vaginalis	CAMK family protein kinase	0.3396	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0354	0.0942	0.0942
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0037	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0052	0.0045	0.0045
Echinococcus multilocularis	Serine:threonine protein kinase PLK4	0.1153	0.3322	0.3322
Trypanosoma cruzi	polo-like protein kinase, putative	0.3396	1	1
Echinococcus granulosus	neuroglian	0.0057	0.0059	0.0059
Loa Loa (eye worm)	blistered cuticle protein 3	0.0095	0.0173	0.0173
Echinococcus granulosus	peroxidasin	0.0107	0.0207	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0045	0.0045
Trichomonas vaginalis	CAMK family protein kinase	0.3396	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0173	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.0173	0.0173
Echinococcus granulosus	Immunoglobulin	0.0052	0.0045	0.0045
Trichomonas vaginalis	CAMK family protein kinase	0.3396	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Onchocerca volvulus	Serine\/threonine kinase homolog	0.3396	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.3396	1	1
Loa Loa (eye worm)	AUR protein kinase	0.0074	0.0109	0.0109
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0037	0	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0037	0	0.5
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0074	0.0109	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Toxoplasma gondii	aurora kinase	0.0074	0.0109	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Leishmania major	protein kinase, putative	0.0074	0.0109	0.0109
Trypanosoma cruzi	cytochrome P450, putative	0.0056	0.0055	0.0055
Schistosoma mansoni	serine/threonine protein kinase	0.3396	1	1
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0074	0.0109	0.5
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.0313	0.0313
Echinococcus granulosus	roundabout 2	0.0064	0.0078	0.0078
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0037	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0056	0.0055	0.0055
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0052	0.0045	0.0045
Brugia malayi	Blistered cuticle protein 3	0.0095	0.0173	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0207	0.0207
Schistosoma mansoni	peroxidasin	0.0102	0.0192	0.0192
Echinococcus granulosus	aurora kinase A	0.0074	0.0109	0.0109
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0074	0.0109	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0064	0.0064
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0037	0	0.5
Schistosoma mansoni	lipoxygenase	0.01	0.0186	0.0186
Brugia malayi	hypothetical protein	0.0095	0.0173	0.0173
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.3396	1	1
Brugia malayi	Peroxidasin	0.0107	0.0207	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Trypanosoma cruzi	polo-like protein kinase, putative	0.3396	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0045	0.0045
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0037	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0045	0.0045
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0074	0.0109	0.0109
Echinococcus multilocularis	neuroglian	0.0057	0.0059	0.0059
Leishmania major	cytochrome p450-like protein	0.0056	0.0055	0.0055
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.0313	0.0313
Loa Loa (eye worm)	AUR protein kinase	0.0074	0.0109	0.0109
Trichomonas vaginalis	CAMK family protein kinase	0.1441	0.4179	0.4115
Trypanosoma brucei	aurora B kinase	0.0074	0.0109	0.0109
Giardia lamblia	Kinase, PLK	0.3396	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.3396	1	1
Trypanosoma brucei	polo-like protein kinase	0.3396	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Brugia malayi	Fibronectin type III domain containing protein	0.0052	0.0045	0.0045
Onchocerca volvulus	Peroxidasin homolog	0.01	0.0188	0.0015
Trypanosoma cruzi	cytochrome P450, putative	0.0056	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0056	0.0055	1
Onchocerca volvulus		0.029	0.0754	0.0591
Schistosoma mansoni	kinase	0.3108	0.9143	0.9143
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0173	0.0173
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.0173	0.0173
Trypanosoma cruzi	aurora B kinase, putative	0.0074	0.0109	0.0109
Schistosoma mansoni	protein kinase	0.0074	0.0109	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0078	0.0078
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0037	0	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0037	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0118	0.0239	0.0239
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0037	0	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.01	0.0188	0.0188
Loa Loa (eye worm)	cytochrome P450 family protein	0.0056	0.0055	0.0055
Echinococcus multilocularis	peroxidasin	0.0107	0.0207	0.0207
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.3396	1	1
Schistosoma mansoni	lipoxygenase	0.0142	0.0313	0.0313
Loa Loa (eye worm)	cytochrome P450 family protein	0.0118	0.0239	0.0239
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0059	0.0064	0.0064
Mycobacterium leprae	putative cytochrome p450	0.0037	0	0.5
Brugia malayi	serine/threonine protein kinase 6	0.0074	0.0109	0.0109

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.8 uM	Evaluated in vitro for its inhibitory activity against Prostaglandin G/H synthase	ChEMBL.	1433181
IC50 (binding)	= 2.8 uM	Inhibitory activity against 5-Lipoxygenase	ChEMBL.	1433181

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: CHEMBL1626562

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 1468831