TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 444.526 | Formula: C26H28N4O3
H donors: 2 H acceptors: 4 LogP: 4.15 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: N#CCC(=O)Nc1c(nccc1C)NCc1ccc(cc1)C1C2CCC(C1C(=O)OC)C=C2
InChi: 1S/C26H28N4O3/c1-16-12-14-28-25(24(16)30-21(31)11-13-27)29-15-17-3-5-18(6-4-17)22-19-7-9-20(10-8-19)23(22)26(32)33-2/h3-7,9,12,14,19-20,22-23H,8,10-11,15H2,1-2H3,(H,28,29)(H,30,31)
InChiKey: RJLHDHQCZVMFRU-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	bradykinin receptor B1	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)	pre-SET domain-containing protein family protein	0.0202	0.787	0.787
Trichomonas vaginalis	glucosylceramidase, putative	0.025	1	1
Echinococcus granulosus	GA binding protein alpha chain	0.007	0.2103	0.3337
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0157	0.5913	0.6996
Plasmodium vivax	SET domain protein, putative	0.0029	0.0295	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0047	0.1093	0.1099
Plasmodium falciparum	amino acid transporter, putative	0.0027	0.0195	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0081	0.2595	0.4196
Loa Loa (eye worm)	hypothetical protein	0.0158	0.5961	0.5961
Echinococcus granulosus	serotonin transporter	0.0157	0.5913	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0195	0.0195
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0027	0.0195	0.0195
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0027	0.0195	0.0195
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.6226	0.6779
Trichomonas vaginalis	glucosylceramidase, putative	0.025	1	1
Trypanosoma brucei	cytochrome P450, putative	0.0022	0	0.5
Echinococcus multilocularis	jun protein	0.0081	0.2595	0.4196
Plasmodium falciparum	transporter, putative	0.0027	0.0195	0.5
Brugia malayi	Cytochrome P450 family protein	0.0032	0.0438	0.0438
Trypanosoma cruzi	cytochrome P450, putative	0.0022	0	0.5
Brugia malayi	hypothetical protein	0.0158	0.5961	0.5961
Loa Loa (eye worm)	hypothetical protein	0.0157	0.5913	0.5913
Onchocerca volvulus		0.0064	0.1828	0.1836
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0195	0.0195
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0295	0.0122
Onchocerca volvulus		0.0029	0.0295	0.0112
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.007	0.2103	0.2103
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0081	0.2595	0.4196
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0157	0.5913	0.5913
Brugia malayi	Ets-domain containing protein	0.007	0.2103	0.2103
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0295	0.0174
Brugia malayi	hypothetical protein	0.0027	0.0195	0.0195
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0146	0.5424	0.5424
Loa Loa (eye worm)	norepinephrine transporter	0.0157	0.5913	0.5913
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0295	0.0122
Schistosoma mansoni	gabp alpha	0.007	0.2103	0.2335
Brugia malayi	hypoxia-induced factor 1	0.0146	0.5424	0.5424
Echinococcus multilocularis	serotonin transporter	0.0157	0.5913	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0027	0.0195	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0295	0.0174
Loa Loa (eye worm)	hypothetical protein	0.006	0.1657	0.1657
Schistosoma mansoni	sodium/chloride dependent transporter	0.0157	0.5913	0.6996
Trypanosoma cruzi	cytochrome P450, putative	0.0022	0	0.5
Leishmania major	cytochrome p450-like protein	0.0022	0	0.5
Brugia malayi	Fli-1 protein	0.0213	0.8368	0.8368
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0027	0.0195	0.0195
Schistosoma mansoni	jun-related protein	0.0066	0.1926	0.2118
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.025	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0195	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2497	0.2497
Brugia malayi	follicle stimulating hormone receptor	0.023	0.9094	0.9094
Brugia malayi	Pre-SET motif family protein	0.0029	0.0295	0.0295
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0027	0.0195	0.0195
Schistosoma mansoni	single-minded	0.0047	0.1093	0.1099
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.0556	0.0631
Brugia malayi	hypothetical protein	0.0064	0.1828	0.1828
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0157	0.5913	0.5913
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0195	0.0195
Schistosoma mansoni	ets-related	0.0213	0.8368	1
Echinococcus granulosus	single minded 2	0.0035	0.0556	0.0631
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.0438	0.0438
Brugia malayi	bZIP transcription factor family protein	0.0081	0.2595	0.2595
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0195	0.0195
Onchocerca volvulus		0.0157	0.5913	0.6427
Echinococcus granulosus	jun protein	0.0081	0.2595	0.4196
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6614	0.1027
Trichomonas vaginalis	glucosylceramidase, putative	0.025	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0295	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0195	0.0195
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6614	0.1027
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0195	0.0195
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.0556	0.0556
Loa Loa (eye worm)	serotonin transporter b	0.0157	0.5913	0.5913
Trichomonas vaginalis	glucosylceramidase, putative	0.025	1	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.023	0.9094	0.9094
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0248	0.0092
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0027	0.0195	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0157	0.5913	0.5913
Loa Loa (eye worm)	fli-1 protein	0.0213	0.8368	0.8368
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0295	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0157	0.5913	0.5913
Trichomonas vaginalis	glucosylceramidase, putative	0.025	1	1
Echinococcus multilocularis	GA binding protein alpha chain	0.007	0.2103	0.3337
Treponema pallidum	sodium- and chloride- dependent transporter	0.0157	0.5913	0.5
Trichomonas vaginalis	set domain proteins, putative	0.023	0.9092	0.7593
Mycobacterium ulcerans	putative regulatory protein	0.0035	0.0556	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0295	1
Schistosoma mansoni	hypothetical protein	0.0066	0.1926	0.2118
Onchocerca volvulus		0.0035	0.0556	0.0406
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0027	0.0195	0.0195
Onchocerca volvulus		0.023	0.9092	1
Brugia malayi	Ets-domain containing protein	0.007	0.2103	0.2103
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0295	0.0122
Brugia malayi	PAS domain containing protein	0.0047	0.1093	0.1093
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0295	0.0174
Brugia malayi	Pre-SET motif family protein	0.0202	0.787	0.787
Trichomonas vaginalis	glucosylceramidase, putative	0.025	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 38 nM	Binding affinity against Human bradykinin receptor B1	ChEMBL.	15993596
Ki (binding)	= 38 nM	Binding affinity against Human bradykinin receptor B1	ChEMBL.	15993596
Ki (binding)	= 142 nM	Binding affinity against Human bradykinin receptor B1	ChEMBL.	15993596
Ki (binding)	= 142 nM	Binding affinity against Human bradykinin receptor B1	ChEMBL.	15993596
logP (ADMET)	= 3.1	Partition coefficient (logP)	ChEMBL.	15993596

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: CHEMBL451549

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 317997