TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.493 | Formula: C30H21NO3
H donors: 0 H acceptors: 2 LogP: 6.28 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1OCc2c1cc1cc(OCc3ccc(cn3)c3ccccc3)ccc1c2c1ccccc1
InChi: 1S/C30H21NO3/c32-30-27-16-23-15-25(33-18-24-12-11-22(17-31-24)20-7-3-1-4-8-20)13-14-26(23)29(28(27)19-34-30)21-9-5-2-6-10-21/h1-17H,18-19H2
InChiKey: NCUCIXBWINDTQE-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	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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 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
Onchocerca volvulus	Huntingtin homolog	0.0256	0.7974	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.3683	0.4566
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.0734	0.0567
Loa Loa (eye worm)	mbt repeat family protein	0.0051	0.0208	0.0245
Echinococcus multilocularis	endothelin converting enzyme 1	0.0092	0.1751	0.204
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1751	0.2065
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0645	0.0615
Schistosoma mansoni	lipoxygenase	0.0142	0.3683	0.3663
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.2225	0.2623
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0645	0.076
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0846	0.0997
Echinococcus granulosus	carboxylesterase 5A	0.0066	0.0772	0.0759
Loa Loa (eye worm)	acetylcholinesterase 1	0.0066	0.0772	0.091
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0734	0.3481
Echinococcus multilocularis	serotonin receptor	0.0139	0.3549	0.4391
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0906	0.1068
Brugia malayi	RNA binding protein	0.0062	0.0645	0.0547
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0058	0.0475	0.0445
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0115	0.264	0.2558
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0058	0.0475	0.0371
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0051	0.0208	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0906	0.1068
Echinococcus granulosus	acetylcholinesterase	0.0066	0.0772	0.0759
Loa Loa (eye worm)	MBCTL1	0.0058	0.0475	0.056
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0246	0.7602	0.8962
Brugia malayi	mbt repeat family protein	0.0051	0.0208	0.002
Brugia malayi	TAR-binding protein	0.0062	0.0645	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0906	0.1068
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0208	0.0177
Plasmodium vivax	thioredoxin reductase, putative	0.005	0.0191	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0846	0.0997
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0058	0.0475	0.0342
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0058	0.0475	0.0371
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0734	0.071
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1751	0.2065
Trypanosoma brucei	trypanothione reductase	0.005	0.0191	0.5
Echinococcus granulosus	acetylcholinesterase	0.0066	0.0772	0.0759
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.2225	0.2452
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0051	0.0208	0.0261
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0645	0.0615
Onchocerca volvulus		0.0051	0.0208	0.0261
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0645	0.0547
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0115	0.264	0.6461
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0115	0.264	0.2558
Loa Loa (eye worm)	hypothetical protein	0.0256	0.7974	0.94
Mycobacterium tuberculosis	Probable oxidoreductase	0.0303	0.9762	1
Loa Loa (eye worm)	glutaminase 2	0.0269	0.8483	1
Loa Loa (eye worm)	carboxylesterase	0.0066	0.0772	0.091
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.0977	0.0947
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0217	0.6517	0.8173
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0645	0.076
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0977	0.1151
Echinococcus granulosus	endothelin converting enzyme 1	0.0092	0.1751	0.204
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0115	0.264	0.2558
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0217	0.6517	0.7682
Loa Loa (eye worm)	hypothetical protein	0.0139	0.3549	0.4183
Schistosoma mansoni	survival motor neuron protein	0.0051	0.023	0.0199
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0115	0.264	0.2558
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0217	0.6517	0.8273
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0734	0.0705
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0772	0.091
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	0.0772	0.0743
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0734	0.0705
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0139	0.3549	0.3528
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0645	0.0593
Onchocerca volvulus		0.0051	0.023	0.0288
Loa Loa (eye worm)	thioredoxin reductase	0.005	0.0191	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0906	0.1068
Echinococcus multilocularis	polycomb protein SCMH1	0.0051	0.0208	0.0022
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.0772	0.0759
Brugia malayi	hypothetical protein	0.0252	0.7838	0.9222
Plasmodium falciparum	glutathione reductase	0.005	0.0191	0.5
Echinococcus granulosus	polycomb protein SCMH1	0.0051	0.0208	0.0022
Schistosoma mansoni	glutaminase	0.0269	0.8483	0.8478
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0906	0.1068
Schistosoma mansoni	hypothetical protein	0.0071	0.0977	0.0948
Loa Loa (eye worm)	glutaminase	0.0269	0.8483	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0645	0.0615
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0068	0.0846	0.0997
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.3683	0.4566
Loa Loa (eye worm)	hypothetical protein	0.0256	0.7974	0.94
Brugia malayi	glutaminase DH11.1	0.0269	0.8483	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0645	0.0593
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.2225	0.2452
Schistosoma mansoni	lipoxygenase	0.01	0.2057	0.2032
Loa Loa (eye worm)	hypothetical protein	0.0139	0.3549	0.4183
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1751	0.2065
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0208	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0772	0.091
Brugia malayi	hypothetical protein	0.0256	0.7974	0.9386
Toxoplasma gondii	peptidase family M13 protein	0.0092	0.1751	1
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0092	0.1751	0.163
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0092	0.1751	0.1881
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0051	0.0208	0.0177
Echinococcus granulosus	SAM and MBT domain containing protein	0.0051	0.0208	0.0022
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0217	0.6517	0.7629
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.0734	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0128	0.3126	0.3067
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0092	0.1751	0.1725
Trypanosoma cruzi	trypanothione reductase, putative	0.005	0.0191	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0128	0.3126	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0115	0.264	0.2558
Mycobacterium tuberculosis	Probable reductase	0.0115	0.264	0.2558
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0645	0.076
Mycobacterium ulcerans	glutaminase	0.0269	0.8483	0.8584
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0645	0.0615
Brugia malayi	Peptidase family M13 containing protein	0.0092	0.1751	0.1881
Brugia malayi	follicle stimulating hormone receptor	0.0246	0.7602	0.8938
Echinococcus granulosus	survival motor neuron protein 1	0.0252	0.7838	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.02	0.5877	0.7436
Loa Loa (eye worm)	glutathione reductase	0.005	0.0191	0.0226
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0734	0.071
Plasmodium falciparum	thioredoxin reductase	0.005	0.0191	0.5
Schistosoma mansoni	vesicular acetylcholine transporter	0.0217	0.6517	0.6506
Echinococcus granulosus	biogenic amine 5HT receptor	0.0139	0.3549	0.4391
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0846	0.0997
Loa Loa (eye worm)	hypothetical protein	0.0252	0.7838	0.9239
Brugia malayi	mbt repeat family protein	0.0051	0.0208	0.002
Mycobacterium ulcerans	zinc metalloprotease	0.0092	0.1751	0.1127
Echinococcus multilocularis	carboxylesterase 5A	0.0066	0.0772	0.0759
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0846	0.0997
Brugia malayi	Carboxylesterase family protein	0.0066	0.0772	0.07
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0058	0.0475	0.0371
Plasmodium vivax	glutathione reductase, putative	0.005	0.0191	0.5
Echinococcus granulosus	vesicular acetylcholine transporter	0.0217	0.6517	0.8273
Echinococcus multilocularis	survival motor neuron protein 1	0.0252	0.7838	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0645	0.0615
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0128	0.3126	0.3067
Onchocerca volvulus	Huntingtin homolog	0.0256	0.7974	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.023	0.0046
Brugia malayi	Carboxylesterase family protein	0.0066	0.0772	0.07
Trichomonas vaginalis	glutaminase, putative	0.0269	0.8483	0.5
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.02	0.5877	0.7436
Mycobacterium ulcerans	short chain dehydrogenase	0.0303	0.9762	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0068	0.0846	0.0997
Echinococcus granulosus	histone acetyltransferase MYST2	0.0058	0.0475	0.0371
Schistosoma mansoni	hypothetical protein	0.0051	0.023	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2225	0.2623
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0208	0.0177
Echinococcus multilocularis	serotonin receptor	0.0139	0.3549	0.4391
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.0772	0.0759
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0128	0.3126	0.3067
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0906	0.1068
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0475	0.056

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 22 nM	Compound was evaluated in vitro for inhibition of LTB4 biosynthesis by human leukocytes	ChEMBL.	No reference
IC50 (functional)	= 22 nM	Compound was evaluated in vitro for inhibition of LTB4 biosynthesis by human leukocytes	ChEMBL.	No reference
IC50 (binding)	uM	Compound was evaluated in vitro for inhibition of human recombinant lipoxygenase enzyme; No inhibition	ChEMBL.	No reference
IC50 (binding)	0 uM	Compound was evaluated in vitro for inhibition of human recombinant lipoxygenase enzyme; No inhibition	ChEMBL.	No reference

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: CHEMBL305306

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 104887