TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 609.558 | Formula: C34H35Cl2FN2O3
H donors: 1 H acceptors: 1 LogP: 7.69 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CO/N=C(/C(c1ccc(c(c1)Cl)Cl)CCN1CCC(CC1)(O)c1ccccc1)\COCc1ccc(c2c1cccc2)F
InChi: 1S/C34H35Cl2FN2O3/c1-41-38-33(23-42-22-25-12-14-32(37)29-10-6-5-9-27(25)29)28(24-11-13-30(35)31(36)21-24)15-18-39-19-16-34(40,17-20-39)26-7-3-2-4-8-26/h2-14,21,28,40H,15-20,22-23H2,1H3/b38-33+
InChiKey: BTEBCPFVXKEUFE-NNIBMBRCSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tachykinin receptor 2	Starlite/ChEMBL	References
Homo sapiens	tachykinin receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04224 tachykinin receptor 3, putative	Get druggable targets OG5_137770	All targets in OG5_137770

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
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0073	0.0556	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Echinococcus multilocularis	nAChR subunit	0.0073	0.0556	0.1599
Entamoeba histolytica	hypothetical protein	0.0049	0.0137	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0049	0.0137	0.0137
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0276	0.4072	0.5
Onchocerca volvulus		0.0049	0.0137	0.0394
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Onchocerca volvulus		0.0073	0.0556	0.1599
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0163	0.2104	0.2104
Onchocerca volvulus	CoRest homolog	0.0167	0.2186	0.6285
Plasmodium falciparum	transporter, putative	0.0041	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0619	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0073	0.0556	0.1599
Echinococcus multilocularis	serotonin transporter	0.0242	0.3478	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0163	0.2104	0.2104
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0073	0.0556	0.0556
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0073	0.0556	0.0556
Brugia malayi	Cation transporter family protein	0.0073	0.0556	0.0556
Onchocerca volvulus		0.0073	0.0556	0.1599
Schistosoma mansoni	nAChR subunit	0.0073	0.0556	0.1599
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0073	0.0556	0.1599
Loa Loa (eye worm)	ACC-1 protein	0.0073	0.0556	0.0556
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0073	0.0556	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Onchocerca volvulus		0.0049	0.0137	0.0394
Echinococcus granulosus	glycine receptor subunit beta	0.0073	0.0556	0.1599
Echinococcus multilocularis	nAChR subunit	0.0049	0.0137	0.0394
Loa Loa (eye worm)	GABA receptor subunit	0.0049	0.0137	0.0137
Echinococcus multilocularis	glycine receptor subunit beta	0.0073	0.0556	0.1599
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0073	0.0556	0.0556
Onchocerca volvulus		0.0242	0.3478	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0242	0.3478	0.3478
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0073	0.0556	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0073	0.0556	0.1599
Echinococcus multilocularis	glycine receptor subunit beta	0.0073	0.0556	0.1599
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0297	0.4434	0.5
Loa Loa (eye worm)	hypothetical protein	0.0619	1	1
Loa Loa (eye worm)	serotonin transporter b	0.0242	0.3478	0.3478
Onchocerca volvulus		0.0073	0.0556	0.1599
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0073	0.0556	0.0556
Onchocerca volvulus	Putative nachr subunit	0.0073	0.0556	0.1599
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0073	0.0556	0.0556
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0619	1	1
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0073	0.0556	0.1599
Schistosoma mansoni	nAChR subunit	0.0073	0.0556	0.1599
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Onchocerca volvulus		0.0073	0.0556	0.1599
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0297	0.4434	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.0242	0.3478	0.3478
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0073	0.0556	0.0556
Treponema pallidum	sodium- and chloride- dependent transporter	0.0242	0.3478	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Schistosoma mansoni	neurotransmitter gated ion channel	0.0049	0.0137	0.0394
Schistosoma mansoni	nAChR subunit	0.0073	0.0556	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2186	0.2186
Brugia malayi	Cation transporter family protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Schistosoma mansoni	nAChR subunit	0.0073	0.0556	0.1599
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0073	0.0556	0.0556
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	ACC-1 protein	0.0073	0.0556	0.0556
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0242	0.3478	0.3478
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0073	0.0556	0.1599
Echinococcus granulosus	glycine receptor subunit beta	0.0073	0.0556	0.1599
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0041	0	0.5
Onchocerca volvulus		0.0073	0.0556	0.1599
Schistosoma mansoni	nAChR subunit	0.0073	0.0556	0.1599
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0073	0.0556	0.1599
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0073	0.0556	0.0556
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0073	0.0556	0.1599
Loa Loa (eye worm)	LGC-31 protein	0.0073	0.0556	0.0556
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0041	0	0.5
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0049	0.0137	0.0137
Echinococcus granulosus	nAChR subunit	0.0049	0.0137	0.0394
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0073	0.0556	0.1599
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0049	0.0137	0.0394
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0242	0.3478	1
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0073	0.0556	0.1599
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0073	0.0556	0.1599
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0041	0	0.5
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0073	0.0556	0.0556
Plasmodium falciparum	amino acid transporter, putative	0.0041	0	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0073	0.0556	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Schistosoma mansoni	sodium/chloride dependent transporter	0.0242	0.3478	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0073	0.0556	0.0556
Brugia malayi	excitatory GABA receptor EXP-1A	0.0073	0.0556	0.0556
Schistosoma mansoni	nAChR subunit	0.0073	0.0556	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0073	0.0556	0.0556
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0073	0.0556	0.0556
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0242	0.3478	0.3478
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0073	0.0556	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Echinococcus granulosus	nAChR subunit	0.0073	0.0556	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0242	0.3478	0.3478
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0049	0.0137	0.0394
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0073	0.0556	0.1599
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0073	0.0556	0.1599
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0073	0.0556	0.1599
Plasmodium vivax	hypothetical protein, conserved	0.0041	0	0.5
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0073	0.0556	0.1599
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0049	0.0137	0.0137
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0137	0.0137
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0073	0.0556	0.0556
Toxoplasma gondii	hypothetical protein	0.0041	0	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0073	0.0556	0.0556
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0073	0.0556	0.1599
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0073	0.0556	0.1599
Toxoplasma gondii	hypothetical protein	0.0041	0	0.5
Onchocerca volvulus		0.0073	0.0556	0.1599
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0073	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0556	0.0556
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0073	0.0556	0.1599
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0073	0.0556	0.1599
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0073	0.0556	0.1599
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0049	0.0137	0.0137
Schistosoma mansoni	nAChR subunit	0.0073	0.0556	0.1599
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0041	0	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0073	0.0556	0.1599
Plasmodium vivax	amine transporter, putative	0.0041	0	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0073	0.0556	0.1599
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0242	0.3478	0.3478
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0073	0.0556	0.1599
Brugia malayi	Cation transporter family protein	0.0073	0.0556	0.0556
Echinococcus granulosus	serotonin transporter	0.0242	0.3478	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 21 nM	Binding affinity test against Neurokinin 2 (NK2) receptor	ChEMBL.	11755340
Ki (binding)	= 21 nM	Binding affinity test against Neurokinin 2 (NK2) receptor	ChEMBL.	11755340
Ki (binding)	= 70 nM	Tested for binding affinity against neurokinin 1 (NK1) receptor	ChEMBL.	11755340
Ki (binding)	= 70 nM	Tested for binding affinity against neurokinin 1 (NK1) receptor	ChEMBL.	11755340

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: CHEMBL285929

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 45663