TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 589.957 | Formula: C27H26ClF6N3O3
H donors: 2 H acceptors: 3 LogP: 5.57 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@@H]1CCCCNC1=O)/C=C/C(N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc(cc1)Cl
InChi: 1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21?,22-/m0/s1
InChiKey: ATMHFQDWDFHUDF-VNSRYIJCSA-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

No curated genes were found associated with this compound

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
Brugia malayi	Trypsin-like protease protein 5	0.0448	0.1095	0.1972
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0095	0.0084
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0036	0	0.5
Brugia malayi	Trypsin family protein	0.0448	0.1095	0.1972
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0089	0.0141
Echinococcus multilocularis	Squalene phytoene synthase	0.1184	0.3051	0.5532
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0448	0.1095	0.1972
Brugia malayi	Trypsin family protein	0.0448	0.1095	0.1972
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.1184	0.3051	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0448	0.1095	0.1972
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Echinococcus granulosus	Squalene phytoene synthase	0.1184	0.3051	0.5532
Trypanosoma cruzi	Aph-1 protein, putative	0.0821	0.2088	0.2079
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Trypanosoma brucei	squalene synthase, putative	0.3798	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0448	0.1095	0.1972
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0448	0.1095	0.1972
Leishmania major	hypothetical protein, conserved	0.1184	0.3051	0.3044
Echinococcus granulosus	transcription factor Dp 1	0.0041	0.0015	0.0007
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0089	0.0141
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Echinococcus granulosus	gamma secretase subunit aph 1	0.2107	0.5507	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0071	0.0095	0.0084
Echinococcus granulosus	enteropeptidase	0.0448	0.1095	0.1972
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1095	0.1972
Brugia malayi	RNA binding protein	0.0069	0.0089	0.0141
Schistosoma mansoni	hypothetical protein	0.0448	0.1095	0.1972
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0095	0.0084
Trypanosoma brucei	Aph-1 protein, putative	0.0821	0.2088	0.2079
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0089	0.0141
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0448	0.1095	0.1972
Echinococcus multilocularis	transcription factor Dp 1	0.0041	0.0015	0.0007
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0448	0.1095	0.1972
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0071	0.0095	0.0084
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0089	0.0141
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0071	0.0095	0.0152
Mycobacterium ulcerans	phytoene synthase, CrtB	0.1184	0.3051	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0071	0.0095	0.0152
Brugia malayi	Trypsin family protein	0.0448	0.1095	0.1972
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0448	0.1095	0.1972
Echinococcus multilocularis	glycoprotein Antigen 5	0.0448	0.1095	0.1972
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0448	0.1095	0.1972
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0089	0.0141
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.0011	0.5
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0071	0.0095	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Trichomonas vaginalis	inositol monophosphatase, putative	0.004	0.0011	0.5
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0448	0.1095	0.1972
Brugia malayi	gamma-secretase subunit aph-1	0.2107	0.5507	1
Trypanosoma cruzi	squalene synthase, putative	0.3798	1	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0448	0.1095	0.1972
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1095	0.1972
Echinococcus multilocularis	enteropeptidase	0.0448	0.1095	0.1972
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.0011	0.5
Mycobacterium ulcerans	hypothetical protein	0.0448	0.1095	0.3564
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1095	0.1972
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0071	0.0095	0.0152
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0448	0.1095	0.1972
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.1184	0.3051	1
Echinococcus multilocularis	Mastin	0.0448	0.1095	0.1972
Echinococcus granulosus	glycoprotein Antigen 5	0.0448	0.1095	0.1972
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.004	0.0011	0.5
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0089	0.0141
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0089	0.0141
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0089	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1095	0.1972
Schistosoma mansoni	gamma-secretase subunit aph-1	0.2107	0.5507	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0448	0.1095	0.1972
Echinococcus granulosus	transmembrane protease serine 3	0.0448	0.1095	0.1972
Trypanosoma cruzi	squalene synthase, putative	0.3798	1	1
Schistosoma mansoni	hypothetical protein	0.1184	0.3051	0.5532
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0071	0.0095	0.0152
Loa Loa (eye worm)	trypsin family protein	0.0448	0.1095	0.1972
Echinococcus multilocularis	gamma secretase subunit aph 1	0.2107	0.5507	1
Echinococcus granulosus	Mastin	0.0448	0.1095	0.1972
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1095	0.1972
Echinococcus multilocularis	transmembrane protease serine 3	0.0448	0.1095	0.1972
Brugia malayi	Trypsin family protein	0.0448	0.1095	0.1972
Brugia malayi	hypothetical protein	0.0448	0.1095	0.1972
Trypanosoma cruzi	phytoene synthase, putative	0.1184	0.3051	0.3044
Loa Loa (eye worm)	hypothetical protein	0.1184	0.3051	0.5532
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0089	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1095	0.1972
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1095	0.1972
Trypanosoma cruzi	Aph-1 protein, putative	0.0821	0.2088	0.2079
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0089	0.0141
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Brugia malayi	TAR-binding protein	0.0069	0.0089	0.0141
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Schistosoma mansoni	hypothetical protein	0.0448	0.1095	0.1972
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.004	0.0011	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.2107	0.5507	1
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0089	0.0141
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0448	0.1095	0.1972
Schistosoma mansoni	cercarial elastase (S01 family)	0.0448	0.1095	0.1972
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0071	0.0095	0.0152

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.6 nM	In vitro inhibition of [3H]-Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes	ChEMBL.	10888334
IC50 (binding)	= 86 nM	In vitro inhibition of [3H]-Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes	ChEMBL.	10888334
IC50 (binding)	= 120 nM	In vitro inhibition of [125I]-NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2	ChEMBL.	10888334
IC50 (binding)	= 300 nM	In vitro inhibition of [125I]-NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2	ChEMBL.	10888334

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: 149607

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 47727