TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.5 | Formula: C22H23N3O5S
H donors: 2 H acceptors: 4 LogP: 3.14 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc2c(c1)c(C)c(o2)C(=O)NC(c1nc2c([nH]1)cccc2)CS(=O)(=O)C
InChi: 1S/C22H23N3O5S/c1-4-29-14-9-10-19-15(11-14)13(2)20(30-19)22(26)25-18(12-31(3,27)28)21-23-16-7-5-6-8-17(16)24-21/h5-11,18H,4,12H2,1-3H3,(H,23,24)(H,25,26)
InChiKey: KEBROSDILQVMIR-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
Homo sapiens	formyl peptide receptor 1	Starlite/ChEMBL	References

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
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Mycobacterium ulcerans	oxidoreductase	0.0227	0.616	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0227	0.616	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0227	0.616	0.5
Loa Loa (eye worm)	hypothetical protein	0.0227	0.616	0.6104
Echinococcus multilocularis	aldo keto reductase	0.0227	0.616	0.616
Schistosoma mansoni	tyrosine kinase	0.0164	0.3217	0.3117
Schistosoma mansoni	pol-related	0.0227	0.616	0.6104
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Echinococcus granulosus	hypothetical protein	0.0227	0.616	0.6104
Entamoeba histolytica	aldose reductase, putative	0.0227	0.616	0.5
Onchocerca volvulus		0.0227	0.616	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Schistosoma mansoni	tyrosine kinase	0.0166	0.3299	0.32
Trypanosoma cruzi	aldo/keto reductase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0099	0.0145	0.0145
Echinococcus multilocularis	aldo keto reductase	0.0227	0.616	0.616
Echinococcus multilocularis	epidermal growth factor receptor	0.0166	0.3299	0.3299
Onchocerca volvulus		0.0227	0.616	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0227	0.616	0.5
Giardia lamblia	Aldose reductase	0.0227	0.616	0.5
Echinococcus granulosus	aldehyde reductase	0.0161	0.3077	0.2975
Echinococcus granulosus	aldo keto reductase	0.0227	0.616	0.6104
Entamoeba histolytica	aldose reductase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Loa Loa (eye worm)	oxidoreductase	0.0227	0.616	0.6104
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0227	0.616	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	insulin receptor	0.0099	0.0145	0.0145
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0227	0.616	0.6104
Loa Loa (eye worm)	oxidoreductase	0.0227	0.616	0.6104
Leishmania major	aldo-keto reductase-like protein	0.0227	0.616	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0227	0.616	0.5
Loa Loa (eye worm)	oxidoreductase	0.0227	0.616	0.6104
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Schistosoma mansoni	tyrosine kinase	0.0166	0.3299	0.32
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0227	0.616	0.6104
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0227	0.616	0.5
Echinococcus granulosus	aldo keto reductase	0.0227	0.616	0.6104
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104
Schistosoma mansoni	aldo-keto reductase	0.0227	0.616	0.6104
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0227	0.616	0.6104
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase	0.0227	0.616	0.616
Entamoeba histolytica	aldose reductase, putative	0.0227	0.616	0.5
Toxoplasma gondii	aldose reductase, putative	0.0227	0.616	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Onchocerca volvulus		0.0227	0.616	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Giardia lamblia	Aldose reductase	0.0227	0.616	0.5
Onchocerca volvulus		0.0227	0.616	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Schistosoma mansoni	tyrosine kinase	0.0164	0.3217	0.3117
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0166	0.3299	0.32
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Trypanosoma brucei	prostaglandin f synthase	0.0227	0.616	0.5
Schistosoma mansoni	tyrosine kinase	0.0164	0.3217	0.3117
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0227	0.616	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Echinococcus granulosus	aldo keto reductase	0.0227	0.616	0.6104
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104
Onchocerca volvulus		0.0227	0.616	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104
Loa Loa (eye worm)	oxidoreductase	0.0227	0.616	0.6104
Onchocerca volvulus		0.0227	0.616	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0227	0.616	0.6104
Echinococcus granulosus	epidermal growth factor receptor	0.0166	0.3299	0.32
Leishmania major	prostaglandin f synthase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase	0.0227	0.616	0.616
Trichomonas vaginalis	aldo-keto reductase, putative	0.0227	0.616	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0227	0.616	0.616
Echinococcus multilocularis	aldehyde reductase	0.0161	0.3077	0.3077
Loa Loa (eye worm)	oxidoreductase	0.0227	0.616	0.6104
Schistosoma mansoni	aldo-keto reductase	0.0227	0.616	0.6104
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0227	0.616	0.6104

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5	Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF	ChEMBL.	21486695

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: CHEMBL1770482

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1513360