TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 536.662 | Formula: C37H32N2O2
H donors: 0 H acceptors: 2 LogP: 9.12 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: c1ccc(cc1)C1(CCCC1)c1cc(OCc2ccc3c(n2)cccc3)ccc1OCc1ccc2c(n1)cccc2
InChi: 1S/C37H32N2O2/c1-2-12-29(13-3-1)37(22-8-9-23-37)33-24-32(40-25-30-18-16-27-10-4-6-14-34(27)38-30)20-21-36(33)41-26-31-19-17-28-11-5-7-15-35(28)39-31/h1-7,10-21,24H,8-9,22-23,25-26H2
InChiKey: RKUOABUSZKUFAQ-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	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	flap endonuclease-1	0.0028	0.1293	0.1293
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.1904	0.2311
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.8118	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Loa Loa (eye worm)	hypothetical protein	0.0044	0.2595	0.3197
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.002	0.0671	0.0637
Brugia malayi	ImpB/MucB/SamB family protein	0.004	0.2278	0.2806
Loa Loa (eye worm)	hypothetical protein	0.0043	0.2499	0.3078
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.004	0.2278	0.2278
Schistosoma mansoni	DNA polymerase IV / kappa	0.0012	0.0036	0.0036
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Leishmania major	DNA polymerase eta, putative	0.004	0.2278	0.2773
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.8118	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0112	0.8118	0.8118
Brugia malayi	polk-prov protein	0.0044	0.2595	0.3197
Schistosoma mansoni	DNA polymerase eta	0.004	0.2278	0.2278
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.0135	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.1904	0.2311
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.0135	1	1
Echinococcus multilocularis	flap endonuclease 1	0.0031	0.1534	0.1534
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.8118	1
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0031	0.1534	0.1853
Entamoeba histolytica	hypothetical protein	0.0043	0.249	0.1452
Plasmodium vivax	flap endonuclease 1, putative	0.0031	0.1534	1
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.8118	1
Loa Loa (eye worm)	flap endonuclease-1	0.0031	0.1534	0.1889
Mycobacterium ulcerans	DNA polymerase IV	0.0072	0.4837	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.2278	0.2806
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0112	0.8118	1
Trypanosoma brucei	DNA polymerase eta, putative	0.004	0.2278	0.2773
Giardia lamblia	DINP protein human, muc B family	0.0048	0.2912	0.3559
Trypanosoma brucei	polo-like protein kinase	0.0112	0.8118	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0072	0.4837	0.5017
Brugia malayi	ImpB/MucB/SamB family protein	0.004	0.2278	0.2806
Echinococcus granulosus	flap endonuclease 1	0.0031	0.1534	0.1534
Schistosoma mansoni	hypothetical protein	0.0043	0.249	0.249
Echinococcus multilocularis	beta arrestin 1	0.0043	0.2499	0.2499
Toxoplasma gondii	MAPEG family protein	0.0135	1	1
Echinococcus granulosus	dna polymerase kappa	0.0072	0.4837	0.4837
Mycobacterium ulcerans	DNA polymerase IV	0.0072	0.4837	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Trypanosoma brucei	DNA polymerase IV, putative	0.0072	0.4837	0.594
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0112	0.8118	0.8118
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Trypanosoma brucei	unspecified product	0.0028	0.1269	0.1525
Schistosoma mansoni	serine/threonine protein kinase	0.0112	0.8118	0.8118
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.004	0.2278	0.2278
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0048	0.2912	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.004	0.2278	0.2278
Giardia lamblia	Flap structure-specific endonuclease	0.0031	0.1534	0.1853
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.2595	0.3166
Brugia malayi	serine/threonine-protein kinase plk-2	0.0112	0.8118	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0112	0.8118	1
Trypanosoma brucei	unspecified product	0.0064	0.4202	0.5154
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.249	0.249
Schistosoma mansoni	beta-arrestin 1	0.0043	0.2499	0.2499
Trichomonas vaginalis	CAMK family protein kinase	0.0055	0.3527	0.3028
Trypanosoma cruzi	polo-like protein kinase, putative	0.0112	0.8118	1
Entamoeba histolytica	hypothetical protein	0.0043	0.249	0.1452
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.2595	0.3166
Schistosoma mansoni	kinase	0.0057	0.3647	0.3647
Echinococcus granulosus	beta arrestin 1	0.0043	0.2499	0.2499
Giardia lamblia	Kinase, PLK	0.0112	0.8118	1
Echinococcus granulosus	beta arrestin 1	0.0043	0.2499	0.2499
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.1904	0.2311
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Brugia malayi	Flap endonuclease-1	0.0031	0.1534	0.1889
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Echinococcus granulosus	dna polymerase eta	0.004	0.2278	0.2278
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.8118	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0072	0.4837	0.594
Brugia malayi	Probable beta-arrestin	0.0043	0.2499	0.3078
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.249	0.249
Trypanosoma brucei	unspecified product	0.0028	0.1269	0.1525
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Schistosoma mansoni	beta-arrestin 1	0.0041	0.2345	0.2345
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0112	0.8118	1
Entamoeba histolytica	hypothetical protein	0.0043	0.249	0.1452
Echinococcus multilocularis	beta arrestin 1	0.0041	0.2345	0.2345
Schistosoma mansoni	microsomal glutathione s-transferase	0.0135	1	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0112	0.8118	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.249	0.249
Echinococcus granulosus	beta arrestin 1	0.0041	0.2345	0.2345
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.8118	1
Plasmodium falciparum	flap endonuclease 1	0.0031	0.1534	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.004	0.2278	0.2806
Echinococcus multilocularis	beta arrestin 1	0.0043	0.2499	0.2499
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594
Leishmania major	DNA polymerase kappa, putative	0.0048	0.2912	0.3559
Entamoeba histolytica	hypothetical protein	0.0043	0.249	0.1452
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0031	0.1534	0.1503
Trypanosoma brucei	DNA polymerase IV, putative	0.0064	0.4202	0.5154
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0048	0.2912	0.3559
Trypanosoma brucei	DNA polymerase kappa, putative	0.0048	0.2912	0.3559
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.004	0.2278	0.2278
Trypanosoma cruzi	polo-like protein kinase, putative	0.0112	0.8118	1
Echinococcus multilocularis	dna polymerase kappa	0.0072	0.4837	0.4837
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0031	0.1534	0.1853
Brugia malayi	hypothetical protein	0.0043	0.249	0.3067
Trypanosoma cruzi	DNA polymerase eta, putative	0.004	0.2278	0.2773
Trichomonas vaginalis	DNA polymerase eta, putative	0.0072	0.4837	0.5017
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0031	0.1534	0.1853
Entamoeba histolytica	deoxycytidyl transferase, putative	0.004	0.2278	0.113
Trichomonas vaginalis	CAMK family protein kinase	0.0112	0.8118	1
Echinococcus multilocularis	dna polymerase eta	0.004	0.2278	0.2278
Trichomonas vaginalis	CAMK family protein kinase	0.0055	0.3527	0.3028
Trypanosoma brucei	DNA polymerase kappa, putative	0.0072	0.4837	0.594

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.5 nM	Displacement of [125I]-L-691831 from FLAP (unknown origin)	ChEMBL.	18276139
IC50 (binding)	= 4.5 nM	Displacement of [125I]-L-691831 from FLAP (unknown origin)	ChEMBL.	18276139
IC50 (functional)	= 10.2 nM	Inhibition of calcium ionophore-stimulated LTB4 production in human PMN cells	ChEMBL.	18276139
IC50 (functional)	= 1080 nM	Inhibition of calcium ionophore-stimulated LTB4 production in human whole blood	ChEMBL.	18276139
IC50 (functional)	= 1080 nM	Inhibition of calcium ionophore-stimulated LTB4 production in human whole blood	ChEMBL.	18276139

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18276139

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: CHEMBL404015

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 507352