TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.48 | Formula: C26H24N2O3
H donors: 1 H acceptors: 3 LogP: 4.13 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1ccc2c(n1)cccc2)Oc1ccc2c(c1)OC[C@@H]([C@@H]2O)Cc1cccnc1
InChi: 1S/C26H24N2O3/c1-17(23-11-8-19-6-2-3-7-24(19)28-23)31-21-9-10-22-25(14-21)30-16-20(26(22)29)13-18-5-4-12-27-15-18/h2-12,14-15,17,20,26,29H,13,16H2,1H3/t17?,20-,26-/m0/s1
InChiKey: ZMUMGTCKRJQJMD-UPCPLOANSA-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	No 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
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0514	0.4023	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0042	0.0046
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0514	0.4023	0.7504
Echinococcus granulosus	serotonin transporter	0.0159	0.119	0.2916
Toxoplasma gondii	NAC domain-containing protein	0.002	0.0087	0.046
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0027	0.0139	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1029	0.2515
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0514	0.4023	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0139	0.0289
Plasmodium falciparum	basic transcription factor 3b, putative	0.002	0.0087	0.046
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0027	0.0139	0.0987
Schistosoma mansoni	sodium/chloride dependent transporter	0.0027	0.0139	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1029	0.2515
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0159	0.119	0.2199
Trypanosoma brucei	carbonic anhydrase-like protein	0.0514	0.4023	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0027	0.0139	0.0987
Echinococcus multilocularis	transcription factor btf3	0.002	0.0087	0.0159
Schistosoma mansoni	sodium/chloride dependent transporter	0.0027	0.0139	0.0232
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0514	0.4023	1
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0027	0.0139	0.0289
Trichomonas vaginalis	conserved hypothetical protein	0.1264	1	1
Schistosoma mansoni	carbonic anhydrase	0.0682	0.5356	1
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0682	0.5356	0.5
Echinococcus multilocularis	geminin	0.0099	0.0713	0.1725
Loa Loa (eye worm)	hypothetical protein	0.0159	0.119	0.2916
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0027	0.0139	0.0289
Brugia malayi	follicle stimulating hormone receptor	0.0241	0.1844	0.4584
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.097	0.7651	1
Echinococcus multilocularis	carbonic anhydrase	0.0139	0.1029	0.2515
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0139	0.1029	0.2558
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0027	0.0139	0.0289
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0159	0.119	0.2957
Schistosoma mansoni	hypothetical protein	0.0099	0.0713	0.1307
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0027	0.0139	0.0232
Leishmania major	carbonic anhydrase family protein, putative	0.0682	0.5356	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0159	0.119	0.2916
Schistosoma mansoni	carbonic anhydrase	0.0139	0.1029	0.1898
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0027	0.0139	0.0346
Plasmodium vivax	hypothetical protein, conserved	0.0027	0.0139	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0139	0.0289
Schistosoma mansoni	carbonic anhydrase-related	0.0139	0.1029	0.1898
Onchocerca volvulus		0.0159	0.119	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0027	0.0139	0.0987
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0027	0.0139	0.0289
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0027	0.0139	0.0289
Loa Loa (eye worm)	norepinephrine transporter	0.0159	0.119	0.2916
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0027	0.0139	0.0232
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0027	0.0139	0.0346
Schistosoma mansoni	transcription factor btf3	0.002	0.0087	0.0134
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0027	0.0139	0.0289
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.0394	0.098
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0109	0.0272
Schistosoma mansoni	hypothetical protein	0.0099	0.0713	0.1307
Loa Loa (eye worm)	MH2 domain-containing protein	0.007	0.048	0.1142
Plasmodium falciparum	carbonic anhydrase	0.0139	0.1029	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0109	0.0215
Brugia malayi	MH2 domain containing protein	0.007	0.048	0.1193
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0012	0.0023	0.0058
Trypanosoma cruzi	transcription factor btf3, putative	0.002	0.0087	0.0114
Loa Loa (eye worm)	ICD-1 protein	0.002	0.0087	0.0159
Mycobacterium ulcerans	carbonic anhydrase	0.0682	0.5356	0.5166
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.0394	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1029	0.2515
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0387	0.3007	0.3601
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0295	0.2273	0.2589
Echinococcus multilocularis	carbonic anhydrase	0.0139	0.1029	0.2515
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0139	0.1029	0.2558
Trichomonas vaginalis	conserved hypothetical protein	0.1264	1	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.0394	0.0709
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0241	0.1844	0.4552
Echinococcus granulosus	carbonic anhydrase	0.0139	0.1029	0.2515
Echinococcus multilocularis	carbonic anhydrase II	0.0514	0.4023	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0139	0.1029	0.2558
Loa Loa (eye worm)	transcription factor SMAD2	0.007	0.048	0.1142
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0027	0.0139	0.0232
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0027	0.0139	0.0232
Plasmodium falciparum	transporter, putative	0.0027	0.0139	0.0987
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0139	0.0289
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0139	0.1029	0.2515
Echinococcus granulosus	carbonic anhydrase	0.0139	0.1029	0.2515
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0059	0.0394	0.0663
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0139	0.1029	0.2558
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0139	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0159	0.119	0.2916
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0027	0.0139	0.0232
Schistosoma mansoni	tyrosine kinase	0.0012	0.0023	0.0015
Echinococcus granulosus	carbonic anhydrase	0.0139	0.1029	0.2515
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0027	0.0139	0.0289
Leishmania major	carbonic anhydrase-like protein	0.0514	0.4023	0.7492
Entamoeba histolytica	carbonic anhydrase, putative	0.0682	0.5356	1
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0027	0.0139	0.0232
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0027	0.0139	0.0232
Schistosoma mansoni	sodium/chloride dependent transporter	0.0159	0.119	0.2199
Plasmodium vivax	basic transcription factor 3b, putative	0.002	0.0087	0.4662
Echinococcus granulosus	carbonic anhydrase II	0.0514	0.4023	1
Toxoplasma gondii	hypothetical protein	0.0027	0.0139	0.0987
Echinococcus multilocularis	carbonic anhydrase	0.0139	0.1029	0.2515
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0055	0.0362	0.0848
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0139	0.1029	0.2558
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0027	0.0139	0.0232
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0027	0.0139	0.0289
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.0394	0.0927
Trypanosoma cruzi	transcription factor btf3, putative	0.002	0.0087	0.0114
Brugia malayi	hypothetical protein	0.0015	0.0042	0.0103
Loa Loa (eye worm)	serotonin transporter b	0.0159	0.119	0.2916
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0027	0.0139	0.0289
Toxoplasma gondii	hypothetical protein	0.0139	0.1029	1
Onchocerca volvulus		0.0027	0.0139	0.0992
Toxoplasma gondii	hypothetical protein	0.0027	0.0139	0.0987
Echinococcus granulosus	geminin	0.0099	0.0713	0.1725
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0139	0.0289
Brugia malayi	hypothetical protein	0.0027	0.0139	0.0346
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0514	0.4023	1
Onchocerca volvulus		0.0027	0.0139	0.0992
Treponema pallidum	sodium- and chloride- dependent transporter	0.0159	0.119	0.5
Plasmodium vivax	amine transporter, putative	0.0027	0.0139	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0514	0.4023	0.7504
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0027	0.0139	0.0289
Leishmania major	basic transcription factor 3a, putative	0.002	0.0087	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0159	0.119	0.2916
Plasmodium falciparum	amino acid transporter, putative	0.0027	0.0139	0.0987
Schistosoma mansoni	carbonic anhydrase-related	0.0139	0.1029	0.1898
Echinococcus granulosus	sodium and chloride dependent glycine	0.0027	0.0139	0.0289
Brugia malayi	beta-NAC-like protein	0.002	0.0087	0.0216
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0514	0.4023	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0027	0.0139	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0139	0.0289
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0027	0.0139	0.0289
Schistosoma mansoni	hypothetical protein	0.0139	0.1029	0.1898
Echinococcus multilocularis	serotonin transporter	0.0159	0.119	0.2916
Onchocerca volvulus		0.0027	0.0139	0.0992
Schistosoma mansoni	carbonic anhydrase-related	0.0139	0.1029	0.1898
Echinococcus granulosus	sodium and chloride dependent glycine	0.0027	0.0139	0.0289
Trypanosoma brucei	transcription factor BTF3, putative	0.002	0.0087	0.0114
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0027	0.0139	0.0232
Loa Loa (eye worm)	carbonic anhydrase 3	0.0514	0.4023	1
Echinococcus granulosus	transcription factor btf3	0.002	0.0087	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0139	0.0289
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0027	0.0139	0.0346

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 38 uM	In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) induced Chemotaxis	ChEMBL.	No reference
IC50 (functional)	= 38 uM	In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) induced Chemotaxis	ChEMBL.	No reference
Ki (binding)	= 5.2 uM	In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)	ChEMBL.	No reference
Ki (binding)	= 5.2 uM	In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)	ChEMBL.	No reference
Ki (binding)	> 50 uM	In vitro inhibitory activity against leukotriene D4 receptor	ChEMBL.	No reference
Ki (binding)	> 50 uM	In vitro inhibitory activity against leukotriene D4 receptor	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: CHEMBL352814

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 300258