TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.505 | Formula: C24H28N4O2
H donors: 0 H acceptors: 2 LogP: 4.65 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)nc(nc2N1CCN(CC1)c1ccccc1)C1CCC1
InChi: 1S/C24H28N4O2/c1-29-21-15-19-20(16-22(21)30-2)25-23(17-7-6-8-17)26-24(19)28-13-11-27(12-14-28)18-9-4-3-5-10-18/h3-5,9-10,15-17H,6-8,11-14H2,1-2H3
InChiKey: RABPYCTZPIOHBV-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	neurotensin receptor 1 (high affinity)	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
Loa Loa (eye worm)	hypothetical protein	0.0234	0.25	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.004	0.0389	0.1386
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0185	0.1974	0.4649
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.004	0.0389	0.0847
Schistosoma mansoni	carbonic anhydrase	0.0044	0.0441	0.1039
Toxoplasma gondii	hypothetical protein	0.01	0.1049	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.004	0.0389	0.1382
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.004	0.0389	0.0915
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.004	0.0389	0.0847
Trichomonas vaginalis	conserved hypothetical protein	0.0923	1	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.004	0.0389	0.0915
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.01	0.1049	0.4081
Schistosoma mansoni	hypothetical protein	0.01	0.1049	0.2471
Entamoeba histolytica	carbonic anhydrase, putative	0.0044	0.0441	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.004	0.0389	0.0915
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0052	0.0527	0.3247
Schistosoma mansoni	carbonic anhydrase	0.01	0.1049	0.2471
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0032	0.0074
Schistosoma mansoni	cpg binding protein	0.0029	0.0275	0.0648
Echinococcus multilocularis	sodium and chloride dependent glycine	0.004	0.0389	0.0847
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.004	0.0389	0.0915
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0258	0.0849
Onchocerca volvulus		0.0234	0.25	1
Mycobacterium leprae	Probable transmembrane transport protein	0.0213	0.2275	1
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0878	0.9516	1
Echinococcus granulosus	serotonin transporter	0.0234	0.25	0.5857
Echinococcus multilocularis	cpg binding protein	0.0029	0.0275	0.0578
Schistosoma mansoni	carbonic anhydrase-related	0.01	0.1049	0.2471
Brugia malayi	hypothetical protein	0.004	0.0389	0.1386
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.004	0.0389	0.0847
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.004	0.0389	0.0847
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.004	0.0389	0.0915
Echinococcus multilocularis	carbonic anhydrase	0.01	0.1049	0.2414
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0389	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.004	0.0389	0.145
Echinococcus granulosus	carbonic anhydrase	0.01	0.1049	0.2414
Loa Loa (eye worm)	hypothetical protein	0.004	0.0389	0.1382
Plasmodium falciparum	carbonic anhydrase	0.01	0.1049	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.01	0.1049	0.4081
Schistosoma mansoni	sodium-dependent amino acid transporter	0.004	0.0389	0.0915
Loa Loa (eye worm)	norepinephrine transporter	0.0234	0.25	1
Onchocerca volvulus	Putative sulfate transporter	0.0184	0.1964	0.7608
Echinococcus granulosus	carbonic anhydrase	0.01	0.1049	0.2414
Plasmodium falciparum	amino acid transporter, putative	0.004	0.0389	0.145
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.004	0.0389	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.004	0.0389	0.145
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0234	0.25	1
Onchocerca volvulus		0.004	0.0389	0.0582
Toxoplasma gondii	hypothetical protein	0.004	0.0389	0.145
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0257	0.2759	0.0669
Schistosoma mansoni	carbonic anhydrase-related	0.01	0.1049	0.2471
Loa Loa (eye worm)	hypothetical protein	0.004	0.0389	0.1382
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.004	0.0389	0.1382
Echinococcus granulosus	cpg binding protein	0.0029	0.0275	0.0578
Toxoplasma gondii	hypothetical protein	0.004	0.0389	0.145
Plasmodium vivax	amine transporter, putative	0.004	0.0389	1
Onchocerca volvulus		0.004	0.0389	0.0582
Onchocerca volvulus		0.004	0.0389	0.0582
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.004	0.0389	0.1386
Loa Loa (eye worm)	hypothetical protein	0.004	0.0389	0.1382
Schistosoma mansoni	cpg binding protein	0.0029	0.0275	0.0648
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.004	0.0389	0.1386
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0185	0.1974	0.7852
Echinococcus multilocularis	sodium and chloride dependent glycine	0.004	0.0389	0.0847
Onchocerca volvulus		0.0184	0.1964	0.7608
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.004	0.0389	0.0847
Loa Loa (eye worm)	hypothetical protein	0.01	0.1049	0.4078
Loa Loa (eye worm)	carbonic anhydrase 3	0.0185	0.1974	0.7852
Schistosoma mansoni	carbonic anhydrase-related	0.01	0.1049	0.2471
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.004	0.0389	0.0847
Echinococcus granulosus	sodium and chloride dependent glycine	0.004	0.0389	0.0847
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.01	0.1049	0.4078
Loa Loa (eye worm)	hypothetical protein	0.004	0.0389	0.1382
Echinococcus multilocularis	serotonin transporter	0.0234	0.25	0.5857
Mycobacterium ulcerans	carbonic anhydrase	0.0044	0.0441	0.0169
Trichomonas vaginalis	conserved hypothetical protein	0.0923	1	1
Loa Loa (eye worm)	hypothetical protein	0.0234	0.25	1
Echinococcus multilocularis	carbonic anhydrase	0.01	0.1049	0.2414
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.01	0.1049	0.4081
Leishmania major	carbonic anhydrase-like protein	0.0185	0.1974	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0234	0.25	0.5888
Loa Loa (eye worm)	hypothetical protein	0.01	0.1049	0.4078
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.004	0.0389	0.145
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.005	0.0044
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0596	0.1403
Echinococcus granulosus	dnaJ subfamily B	0.0394	0.4245	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0234	0.25	0.5888
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0185	0.1974	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0234	0.25	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0185	0.1974	0.7853
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.004	0.0389	0.0847
Schistosoma mansoni	cpg binding protein	0.0028	0.0258	0.0608
Echinococcus multilocularis	carbonic anhydrase II	0.0185	0.1974	0.4609
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.004	0.0389	0.1386
Echinococcus granulosus	carbonic anhydrase II	0.0185	0.1974	0.4609
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.004	0.0389	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0234	0.25	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.004	0.0389	0.0915
Loa Loa (eye worm)	serotonin transporter b	0.0234	0.25	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.005	0.0044
Loa Loa (eye worm)	hypothetical protein	0.004	0.0389	0.1382
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0185	0.1974	0.4649
Trypanosoma brucei	carbonic anhydrase-like protein	0.0185	0.1974	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.004	0.0389	0.0915
Loa Loa (eye worm)	hypothetical protein	0.01	0.1049	0.4078
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0185	0.1974	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0185	0.1974	0.7853
Loa Loa (eye worm)	hypothetical protein	0.004	0.0389	0.1382
Plasmodium falciparum	transporter, putative	0.004	0.0389	0.145
Schistosoma mansoni	hypothetical protein	0.0394	0.4245	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.004	0.0389	0.0915
Echinococcus granulosus	carbonic anhydrase	0.01	0.1049	0.2414
Loa Loa (eye worm)	hypothetical protein	0.004	0.0389	0.1382
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.01	0.1049	0.4081
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0258	0.0853
Echinococcus multilocularis	carbonic anhydrase	0.01	0.1049	0.2414
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.01	0.1049	0.4081
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.004	0.0389	0.0915
Echinococcus multilocularis	dnaJ subfamily B	0.0394	0.4245	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0234	0.25	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.004	0.0389	0.0847

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 12 uM	Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay	ChEMBL.	24611085
EC50 (binding)	> 40 uM	Agonist activity at GPR35 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay	ChEMBL.	24611085
EC50 (binding)	> 80 uM	Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay	ChEMBL.	24611085
Emax (binding)	= 77 %	Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay relative to neurotensin (8 to 13)	ChEMBL.	24611085

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: CHEMBL2431231

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 1786882