TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 860.8 | Formula: C45H49Cl2F6N5O
H donors: 0 H acceptors: 1 LogP: 11.52 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCN(CC1c1ccc(c(c1)Cl)Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN(N1CCC(CC1)Cc1ccccc1)N1CCC(CC1)Cc1ccccc1
InChi: 1S/C45H49Cl2F6N5O/c46-40-12-11-37(27-41(40)47)42-30-54(29-36-25-38(44(48,49)50)28-39(26-36)45(51,52)53)21-22-57(42)43(59)31-58(55-17-13-34(14-18-55)23-32-7-3-1-4-8-32)56-19-15-35(16-20-56)24-33-9-5-2-6-10-33/h1-12,25-28,34-35,42H,13-24,29-31H2
InChiKey: QWYVYTAMNCYSJR-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 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
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0208	0.0659
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0315	0.0995
Brugia malayi	CHE-14 protein	0.0092	0.0439	0.1388
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0208	0.0659
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0315	0.0995
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0052	0.0208	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0315	0.0995
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0439	0.1388
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0092	0.0439	0.1388
Brugia malayi	MAP kinase sur-1	0.0568	0.3163	1
Trichomonas vaginalis	CMGC family protein kinase	0.0568	0.3163	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0208	1
Echinococcus granulosus	Protein patched homolog 1	0.0092	0.0439	0.1388
Trichomonas vaginalis	CMGC family protein kinase	0.0568	0.3163	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0208	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0214	0.1138	1
Schistosoma mansoni	hypothetical protein	0.0034	0.011	0.0347
Leishmania major	hypothetical protein, conserved	0.0027	0.0067	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0067	0.0212
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0067	0.5025
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0052	0.0208	1
Echinococcus multilocularis	tar DNA binding protein	0.007	0.0315	0.0315
Schistosoma mansoni	hypothetical protein	0.0034	0.011	0.0347
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0052	0.0208	0.183
Schistosoma mansoni	hypothetical protein	0.0074	0.0337	0.1066
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0208	0.0659
Plasmodium falciparum	acyl-CoA synthetase	0.0039	0.0134	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0052	0.0208	1
Echinococcus multilocularis	expressed conserved protein	0.0201	0.1064	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0533	0.1687
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0067	0.0212
Schistosoma mansoni	hypothetical protein	0.0034	0.011	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0306	0.0967
Schistosoma mansoni	hypothetical protein	0.0089	0.042	0.1328
Echinococcus granulosus	GA binding protein alpha chain	0.008	0.0372	0.1177
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0052	0.0208	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0052	0.0208	1
Trichomonas vaginalis	CMGC family protein kinase	0.0568	0.3163	1
Trypanosoma brucei	protein kinase, putative	0.0568	0.3163	1
Schistosoma mansoni	hypothetical protein	0.0089	0.042	0.1328
Trichomonas vaginalis	conserved hypothetical protein	0.0092	0.0439	0.1388
Mycobacterium ulcerans	hypothetical protein	0.0052	0.0208	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0568	0.3163	1
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.008	0.0372	0.1177
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0052	0.0208	0.183
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0568	0.3163	0.3163
Brugia malayi	hypothetical protein	0.0027	0.0067	0.0212
Brugia malayi	TAR-binding protein	0.007	0.0315	0.0995
Schistosoma mansoni	patched 1	0.0092	0.0439	0.1388
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0067	0.5025
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0208	1
Onchocerca volvulus		0.0053	0.0215	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0568	0.3163	1
Loa Loa (eye worm)	fli-1 protein	0.0244	0.1307	0.4131
Echinococcus granulosus	Niemann Pick C1 protein	0.0306	0.1664	0.5259
Echinococcus multilocularis	sterol regulatory element binding protein	0.0092	0.0439	0.0439
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0036	0.0122	0.5844
Schistosoma mansoni	hypothetical protein	0.0089	0.042	0.1328
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0067	0.0212
Schistosoma mansoni	serine/threonine protein kinase	0.0568	0.3163	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0036	0.0122	0.5844
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.0208	1
Echinococcus granulosus	tumor protein p63	0.036	0.1975	0.6244
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0208	0.0659
Trichomonas vaginalis	CMGC family protein kinase	0.0568	0.3163	1
Echinococcus granulosus	tar DNA binding protein	0.007	0.0315	0.0995
Brugia malayi	Ets-domain containing protein	0.008	0.0372	0.1177
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0108	0.0533	0.1687
Loa Loa (eye worm)	RNA binding protein	0.007	0.0315	0.0995
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0208	0.0659
Schistosoma mansoni	ets-related	0.0244	0.1307	0.4131
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0052	0.0208	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.0315	0.0995
Brugia malayi	Niemann-Pick C1 protein precursor	0.0214	0.1138	0.3598
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0134	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0134	0.0423
Plasmodium vivax	acyl-CoA synthetase, putative	0.0039	0.0134	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0337	0.1066
Brugia malayi	RNA binding protein	0.007	0.0315	0.0995
Brugia malayi	Ets-domain containing protein	0.008	0.0372	0.1177
Loa Loa (eye worm)	hypothetical protein	0.0034	0.011	0.0347
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0067	0.0212
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.011	0.0347
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0568	0.3163	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0134	0.0423
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0036	0.0122	0.5844
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0108	0.0533	0.1687
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.011	0.0347
Echinococcus multilocularis	Niemann Pick C1 protein	0.0214	0.1138	0.1138
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0067	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0134	0.0423
Echinococcus multilocularis	protein patched	0.0092	0.0439	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0134	0.0423
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0036	0.0122	0.5844
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.011	0.0347
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0568	0.3163	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0557	0.1762
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0039	0.0134	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.011	0.0347
Echinococcus granulosus	mitogen activated protein kinase	0.0568	0.3163	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0315	0.0995
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0208	0.0659
Echinococcus granulosus	mitogen activated protein kinase 3	0.0568	0.3163	1
Brugia malayi	Fli-1 protein	0.0244	0.1307	0.4131
Echinococcus multilocularis	tumor protein p63	0.036	0.1975	0.1975
Echinococcus multilocularis	Niemann Pick C1 protein	0.0306	0.1664	0.1664
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0067	0.5025
Onchocerca volvulus		0.0052	0.0208	0.9681
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0568	0.3163	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0315	0.0995
Schistosoma mansoni	hypothetical protein	0.0089	0.042	0.1328
Echinococcus granulosus	sterol regulatory element binding protein	0.0092	0.0439	0.1388
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0568	0.3163	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0208	0.0659
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0039	0.0134	0.6421
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0208	0.0659
Loa Loa (eye worm)	hypothetical protein	0.0214	0.1138	0.3598
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0215	0.068
Echinococcus granulosus	Niemann Pick C1 protein	0.0214	0.1138	0.3598
Echinococcus multilocularis	protein dispatched 1	0.0105	0.0513	0.0513
Schistosoma mansoni	hypothetical protein	0.0034	0.011	0.0347
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0568	0.3163	1
Echinococcus granulosus	expressed conserved protein	0.0201	0.1064	0.3363
Giardia lamblia	Kinase, CMGC MAPK	0.0568	0.3163	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0568	0.3163	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0039	0.0134	0.6421
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0217	0.1157	0.3658
Brugia malayi	hypothetical protein	0.0017	0.0013	0.004
Echinococcus granulosus	GPCR family 2	0.0034	0.011	0.0347
Echinococcus multilocularis	GPCR, family 2	0.0034	0.011	0.011
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.011	0.0347
Schistosoma mansoni	gabp alpha	0.008	0.0372	0.1177
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.011	0.011
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0208	0.0659
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0215	0.068
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.0337	0.1066
Echinococcus multilocularis	mitogen activated protein kinase	0.0568	0.3163	0.3163
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0108	0.0533	0.1687
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.0315	0.0995
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.011	0.011
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0568	0.3163	1
Loa Loa (eye worm)	TAR-binding protein	0.007	0.0315	0.0995
Echinococcus multilocularis	GA binding protein alpha chain	0.008	0.0372	0.0372
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0052	0.0208	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0052	0.0208	0.183

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 110 nM	Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.	ChEMBL.	12372524
Ki (binding)	= 110 nM	Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.	ChEMBL.	12372524
Ki (binding)	> 1000 nM	Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.	ChEMBL.	12372524
Ki (binding)	> 1000 nM	Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.	ChEMBL.	12372524

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: CHEMBL316552

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 176896