TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.417 | Formula: C24H21F3O3
H donors: 2 H acceptors: 2 LogP: 4.65 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCc1ccc(cc1c1ccc2c(c1)OC[C@@H]([C@H]2O)Cc1ccccc1)C(F)(F)F
InChi: 1S/C24H21F3O3/c25-24(26,27)19-8-6-17(13-28)21(12-19)16-7-9-20-22(11-16)30-14-18(23(20)29)10-15-4-2-1-3-5-15/h1-9,11-12,18,23,28-29H,10,13-14H2/t18-,23+/m0/s1
InChiKey: IKDSDAKRFCFVAY-FDDCHVKYSA-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	leukotriene B4 receptor	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
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.0425	0.2593	1
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0092	0.0283	0.1093
Giardia lamblia	Guanine phosphoribosyltransferase	0.0092	0.0283	1
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Plasmodium vivax	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.5827
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0086	0.0243	0.0936
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0098	0.0092
Echinococcus multilocularis	expressed protein	0.0399	0.2412	0.9273
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Plasmodium falciparum	S-adenosylmethionine synthetase	0.0075	0.0165	0.5827
Leishmania major	eukaryotic translation initiation factor-like	0.0425	0.2593	1
Entamoeba histolytica	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Trichomonas vaginalis	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0092	0.0283	0.1093
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0098	0.038
Loa Loa (eye worm)	methionine adenosyltransferase	0.0075	0.0165	0.0637
Leishmania major	eukaryotic translation initiation factor-like protein	0.0425	0.2593	1
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0092	0.0283	0.1093
Schistosoma mansoni	cell polarity protein	0.0149	0.0681	0.0675
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Giardia lamblia	S-adenosylmethionine synthetase	0.0075	0.0165	0.5827
Loa Loa (eye worm)	hypothetical protein	0.0253	0.1399	0.5396
Leishmania major	hypoxanthine-guanine phosphoribosyltransferase	0.0092	0.0283	0.1093
Schistosoma mansoni	hypothetical protein	0.0135	0.0582	0.0577
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0425	0.2593	1
Treponema pallidum	S-adenosylmethionine synthetase	0.0075	0.0165	0.5
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0086	0.0243	0.0578
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0425	0.2593	1
Onchocerca volvulus		0.0052	0.0006	0.0211
Onchocerca volvulus		0.0092	0.0283	1
Trichomonas vaginalis	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Echinococcus multilocularis	ras gtpase	0.0149	0.0681	0.2334
Echinococcus granulosus	ras gtpase	0.0149	0.0681	0.2625
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0425	0.2593	1
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.0425	0.2593	0.2589
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0092	0.0283	0.1093
Trichomonas vaginalis	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Schistosoma mansoni	S-adenosylmethionine synthetase	0.0075	0.0165	0.0159
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.0425	0.2593	1
Brugia malayi	hypothetical protein	0.0253	0.1399	0.5396
Plasmodium falciparum	hypoxanthine-guanine phosphoribosyltransferase	0.0092	0.0283	1
Mycobacterium ulcerans	hypoxanthine-guanine phosphoribosyltransferase Hpt	0.0092	0.0283	1
Trichomonas vaginalis	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0092	0.0283	0.1093
Leishmania major	S-adenosylmethionine synthetase	0.0075	0.0165	0.0637
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0092	0.0283	0.0277
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0092	0.0283	0.0277
Echinococcus multilocularis	S adenosylmethionine synthase type 1	0.0075	0.0165	0.0267
Brugia malayi	GTP-binding protein	0.0149	0.0681	0.2625
Entamoeba histolytica	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Brugia malayi	Phosphoribosyl transferase domain containing protein	0.0092	0.0283	0.1093
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0098	0.0092
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0092	0.0283	0.1093
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.0425	0.2593	1
Mycobacterium tuberculosis	Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor	0.007	0.0135	1
Mycobacterium ulcerans	S-adenosylmethionine synthetase	0.0075	0.0165	0.3606
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Trichomonas vaginalis	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Leishmania major	xanthine phosphoribosyltransferase	0.0092	0.0283	0.1093
Onchocerca volvulus		0.0086	0.0243	0.8567
Mycobacterium leprae	Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho	0.007	0.0135	0.5
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0425	0.2593	1
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0092	0.0283	0.1093
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0092	0.0283	0.1093
Echinococcus granulosus	L aminoadipate semialdehyde	0.0086	0.0243	0.0936
Leishmania major	S-adenosylmethionine synthetase	0.0075	0.0165	0.0637
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0425	0.2593	1
Echinococcus granulosus	survival motor neuron protein 1	0.0253	0.1399	0.5396
Brugia malayi	S-adenosylmethionine synthetase	0.0075	0.0165	0.0637
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0425	0.2593	1
Loa Loa (eye worm)	GTP-binding protein	0.0149	0.0681	0.2625
Trypanosoma cruzi	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Trypanosoma brucei	RNA helicase, putative	0.0135	0.0582	0.2246
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0425	0.2593	1
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0092	0.0283	0.0741
Trichomonas vaginalis	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0243	0.0936
Plasmodium vivax	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0092	0.0283	1
Entamoeba histolytica	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0006	0.0023
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0092	0.0283	0.1093
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.0098	0.038
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0092	0.0283	0.0741
Trypanosoma cruzi	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0425	0.2593	1
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0098	0.038
Toxoplasma gondii	hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT	0.0092	0.0283	0.1093
Trichomonas vaginalis	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Brugia malayi	translation initiation factor 4E	0.0425	0.2593	1
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.0425	0.2593	1
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0425	0.2593	1
Brugia malayi	GTP-binding protein, identical	0.0149	0.0681	0.2625
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0092	0.0283	0.1093
Echinococcus multilocularis	survival motor neuron protein 1	0.0253	0.1399	0.5214
Echinococcus granulosus	S adenosylmethionine synthase type 1	0.0075	0.0165	0.0637
Loa Loa (eye worm)	translation initiation factor 4E	0.0425	0.2593	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0086	0.0243	0.0237
Echinococcus granulosus	expressed protein	0.0399	0.2412	0.93
Schistosoma mansoni	cell polarity protein	0.0149	0.0681	0.0675
Wolbachia endosymbiont of Brugia malayi	S-adenosylmethionine synthetase	0.0075	0.0165	0.5
Trypanosoma brucei	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Trichomonas vaginalis	S-adenosylmethionine synthetase, putative	0.0075	0.0165	0.0637
Toxoplasma gondii	S-adenosyl methionine synthetase	0.0075	0.0165	0.0637

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9 nM	Ability to inhibit LTB4-induced chemotaxis of isolated human neutrophils.	ChEMBL.	9873433
IC50 (functional)	= 9 nM	Ability to inhibit LTB4-induced chemotaxis of isolated human neutrophils.	ChEMBL.	9873433
IC50 (binding)	= 1700 nM	Ability to inhibit LTB4 binding to LTB receptors on isolated human neutrophils.	ChEMBL.	9873433
IC50 (binding)	= 1700 nM	Ability to inhibit LTB4 binding to LTB receptors on isolated human neutrophils.	ChEMBL.	9873433

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

No external resources registered for this compound

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 74799