TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 525.64 | Formula: C35H31N3O2
H donors: 1 H acceptors: 3 LogP: 7.41 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccc(cc1[C@@]1(C[C@@H]2C[C@@H]1CC2)c1ccccc1)OCc1ccc2c(n1)cccc2)Nc1cccnc1
InChi: 1S/C35H31N3O2/c39-34(38-28-10-6-18-36-22-28)31-17-16-30(40-23-29-15-13-25-7-4-5-11-33(25)37-29)20-32(31)35(26-8-2-1-3-9-26)21-24-12-14-27(35)19-24/h1-11,13,15-18,20,22,24,27H,12,14,19,21,23H2,(H,38,39)/t24-,27-,35-/m0/s1
InChiKey: KIZPCRFLCNJPTJ-KXGUNYDHSA-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	arachidonate 5-lipoxygenase-activating protein	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
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0052	0.0052
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.0135	0.2558	0.2558
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Echinococcus granulosus	protein kinase c iota type	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Echinococcus granulosus	protein kinase c epsilon type	0.0017	0.0052	0.0052
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0017	0.0052	0.0053
Schistosoma mansoni	microsomal glutathione s-transferase	0.0135	0.2558	0.2558
Echinococcus granulosus	unc 13 munc13	0.0017	0.0052	0.0052
Echinococcus granulosus	microsomal glutathione S transferase 3	0.0135	0.2558	0.2558
Schistosoma mansoni	vav2	0.0017	0.0052	0.0052
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0017	0.0052	0.0052
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0017	0.0052	0.0052
Echinococcus granulosus	Rac GTPase activating protein 1	0.0017	0.0052	0.0052
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.018	0.3498	0.3523
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0059	0.0059
Schistosoma mansoni	serine/threonine protein kinase	0.0486	1	1
Echinococcus granulosus	Diacylglycerol kinase theta	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0017	0.0052	0.0053
Schistosoma mansoni	protein kinase C mu	0.0017	0.0052	0.0052
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0017	0.0052	0.0053
Echinococcus granulosus	myotubularin protein 13	0.0017	0.0052	0.0052
Schistosoma mansoni	unc-13 (munc13)	0.0017	0.0052	0.0052
Entamoeba histolytica	hypothetical protein	0.0017	0.0052	0.5
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0017	0.0052	0.0052
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0017	0.0052	0.0053
Schistosoma mansoni	diacylglycerol kinase theta	0.0017	0.0052	0.0052
Schistosoma mansoni	protein kinase C mu	0.0017	0.0052	0.0052
Echinococcus granulosus	Protein kinase C brain isozyme	0.0017	0.0052	0.0052
Entamoeba histolytica	diacylglycerol kinase, putative	0.0017	0.0052	0.5
Toxoplasma gondii	MAPEG family protein	0.0135	0.2558	1
Echinococcus multilocularis	roundabout 2	0.0017	0.0059	0.0007
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.0135	0.2558	0.2518
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0017	0.0052	0.0053
Entamoeba histolytica	diacylglycerol kinase, putative	0.0017	0.0052	0.5
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0017	0.0052	0.0053
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Schistosoma mansoni	diacylglycerol kinase theta	0.0017	0.0052	0.0052
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0052	0.0052
Brugia malayi	Immunoglobulin I-set domain containing protein	0.018	0.3498	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0059	0.0059
Schistosoma mansoni	atypical protein kinase C	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Onchocerca volvulus		0.0162	0.312	0.9593
Schistosoma mansoni	unc-13 (munc13)	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Echinococcus granulosus	roundabout 2	0.0017	0.0059	0.0059
Brugia malayi	Raf kinase	0.0469	0.9641	1
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0486	1	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0017	0.0052	0.0052
Onchocerca volvulus	Tyrosine kinase homolog	0.0168	0.3251	1
Schistosoma mansoni	serine/threonine protein kinase	0.0017	0.0052	0.0052
Schistosoma mansoni	hypothetical protein	0.0017	0.0052	0.0052
Echinococcus granulosus	N chimaerin	0.0017	0.0052	0.0052
Schistosoma mansoni	protein kinase C	0.0017	0.0052	0.0052
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0017	0.0052	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Loa Loa (eye worm)	raf kinase	0.0483	0.9929	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053
Schistosoma mansoni	rac gtpase activating protein	0.0017	0.0052	0.0052
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0276	0.5546	0.5586
Echinococcus granulosus	protein kinase c eta type	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0053

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.8 nM	Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells	ChEMBL.	22578458
IC50 (binding)	= 2164 nM	Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood	ChEMBL.	22578458

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: CHEMBL2031456

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 1653800