TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 550.519 | Formula: C31H33Cl2N3O2
H donors: 0 H acceptors: 1 LogP: 6.88 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C(C)C
InChi: 1S/C31H33Cl2N3O2/c1-21(2)36-27-14-12-24(33)20-26(27)25(31(36)22-8-10-23(32)11-9-22)13-15-30(37)35-18-16-34(17-19-35)28-6-4-5-7-29(28)38-3/h4-12,14,20-21H,13,15-19H2,1-3H3
InChiKey: JHUWNMRWMBJVFR-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	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
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0218	0.0068
Onchocerca volvulus		0.024	0.7935	1
Plasmodium falciparum	phd finger protein, putative	0.003	0.0192	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0218	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0968	0.1411
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.4033	1
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0618	0.1142
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0315	0.0459
Echinococcus multilocularis	carboxylesterase 5A	0.0134	0.4033	1
Echinococcus granulosus	carboxylesterase 5A	0.0134	0.4033	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0211	0.6863	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0192	0.8807
Brugia malayi	Pre-SET motif family protein	0.003	0.0218	0.0317
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.2495	0.6012
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0421	0.0613
Plasmodium vivax	SET domain protein, putative	0.003	0.0218	1
Echinococcus multilocularis	lamin b receptor	0.0091	0.2462	0.5909
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0421	0.0595
Brugia malayi	Carboxylesterase family protein	0.0134	0.4033	0.5877
Loa Loa (eye worm)	hypothetical protein	0.003	0.0192	0.028
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.1933	0.4532
Loa Loa (eye worm)	hypothetical protein	0.0134	0.4033	0.5877
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0218	0.0068
Trypanosoma cruzi	C-14 sterol reductase, putative	0.0091	0.2462	0.59
Leishmania major	sterol C-24 reductase, putative	0.0047	0.0849	0.2035
Brugia malayi	jmjC domain containing protein	0.0097	0.2664	0.3882
Trypanosoma cruzi	Emopamil binding protein, putative	0.0138	0.4173	1
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0138	0.4173	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0315	0.0459
Echinococcus granulosus	acetylcholinesterase	0.0134	0.4033	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.2495	0.6012
Trypanosoma cruzi	sterol C-24 reductase, putative	0.0047	0.0849	0.2035
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0138	0.4173	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.2495	0.5996
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Trypanosoma cruzi	sterol C-24 reductase, putative	0.0047	0.0849	0.2035
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0138	0.4173	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.2495	0.3636
Brugia malayi	Pre-SET motif family protein	0.0211	0.6863	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0849	0.1237
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0875	0.1275
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0875	0.1275
Loa Loa (eye worm)	hypothetical protein	0.003	0.0218	0.0317
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.2664	0.645
Leishmania major	C-14 sterol reductase, putative	0.0091	0.2462	0.59
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0218	0.0068
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.0192	0.0039
Loa Loa (eye worm)	carboxylesterase	0.0134	0.4033	0.5877
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.2495	0.3636
Echinococcus granulosus	lamin b receptor	0.0091	0.2462	0.5925
Brugia malayi	jmjC domain containing protein	0.0036	0.0421	0.0613
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0192	0.8807
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0145	0.4427	0.5
Schistosoma mansoni	Lamin B receptor (ERG24)	0.0091	0.2462	0.5909
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Brugia malayi	Bromodomain containing protein	0.003	0.0192	0.028
Leishmania major	hypothetical protein, conserved	0.0138	0.4173	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0192	0.8807
Trypanosoma brucei	C-14 sterol reductase, putative	0.0091	0.2462	0.59
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0134	0.4033	1
Trypanosoma cruzi	Emopamil binding protein, putative	0.0138	0.4173	1
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0192	0.028
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0218	1
Trypanosoma brucei	Emopamil binding protein, putative	0.0138	0.4173	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0218	0.0068
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0421	0.0632
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.2664	0.6437
Schistosoma mansoni	hypothetical protein	0.0033	0.0315	0.032
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.2495	0.5996
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.1349	0.1966
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0618	0.1108
Onchocerca volvulus		0.003	0.0218	0.0034
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.4033	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0218	0.0068
Onchocerca volvulus		0.0138	0.4173	0.5141
Loa Loa (eye worm)	hypothetical protein	0.0134	0.4033	0.5877
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.2495	0.5996
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0421	0.0595
Giardia lamblia	Fructose-bisphosphate aldolase	0.0296	1	1
Brugia malayi	PHD-finger family protein	0.003	0.0192	0.028
Brugia malayi	Carboxylesterase family protein	0.0134	0.4033	0.5877
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.2495	0.5996
Echinococcus granulosus	peregrin	0.003	0.0192	0.0039
Loa Loa (eye worm)	acetylcholinesterase 1	0.0134	0.4033	0.5877
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0875	0.1275
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0218	0.0106
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0145	0.4427	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.2495	0.5996
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0145	0.4427	0.5
Echinococcus granulosus	acetylcholinesterase	0.0134	0.4033	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0296	1	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	1	1
Trypanosoma cruzi	C-14 sterol reductase, putative	0.0091	0.2462	0.59
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0875	0.1275
Treponema pallidum	fructose-bisphosphate aldolase	0.0296	1	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0421	0.0595

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.2 nM	Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).	ChEMBL.	11354385
IC50 (binding)	= 5.2 nM	Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).	ChEMBL.	11354385

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 25146