TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.534 | Formula: C25H23N3O2S
H donors: 2 H acceptors: 4 LogP: 4.52 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H](c1cccnc1)NC(=O)c1c2ccccc2nc(c1[S+](C)[O-])c1ccccc1
InChi: 1S/C25H23N3O2S/c1-3-20(18-12-9-15-26-16-18)28-25(29)22-19-13-7-8-14-21(19)27-23(24(22)31(2)30)17-10-5-4-6-11-17/h4-16,20H,3H2,1-2H3,(H,28,29)/t20-,31?/m0/s1
InChiKey: WSWJJUWOTZHKGX-MFYZJFEASA-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 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tachykinin peptides receptor 99D	Get druggable targets OG5_131969	All targets in OG5_131969
Echinococcus granulosus	tachykinin peptides receptor 99D	Get druggable targets OG5_131969	All targets in OG5_131969

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 granulosus	tachykinin peptides receptor 99D	0.036	0.1347	0.2841
Schistosoma mansoni	hypothetical protein	0.1196	0.4702	1
Echinococcus multilocularis	Smad4	0.0044	0.0079	0.0064
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0099	0.0395
Loa Loa (eye worm)	MH2 domain-containing protein	0.0648	0.2501	1
Brugia malayi	Smad1	0.0044	0.0079	0.0316
Brugia malayi	jmjC domain containing protein	0.0034	0.0039	0.0156
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0039	0.0024
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0099	0.0395
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0044	0.0079	0.0064
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0166	1
Loa Loa (eye worm)	Smad1	0.0044	0.0079	0.0316
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0066	0.0166	0.0663
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0036	0.002
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0166	1
Schistosoma mansoni	smad1 5 8 and	0.0044	0.0079	0.0136
Brugia malayi	MH2 domain containing protein	0.0648	0.2501	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0066	0.0166	0.0321
Schistosoma mansoni	glutaminase	0.0537	0.2056	0.4354
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0092	0.0273	0.0549
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0033	0.0036	0.0142
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0149	0.0595
Echinococcus granulosus	transcription factor Dp 1	0.0038	0.0055	0.0084
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0099	0.0178
Brugia malayi	isocitrate dehydrogenase	0.0033	0.0036	0.0142
Brugia malayi	MH1 domain containing protein	0.0044	0.0079	0.0316
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0033	0.0036	0.002
Onchocerca volvulus	Alhambra homolog	0.0028	0.0015	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0033	0.0036	1
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.036	0.1347	0.1334
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0099	0.0178
Loa Loa (eye worm)	MH2 domain-containing protein	0.0044	0.0079	0.0316
Echinococcus granulosus	mothers against decapentaplegic 5	0.0044	0.0079	0.0136
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0048	0.0033
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0048	0.007
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0066	0.0166	0.0663
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0099	0.0178
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0149	0.0285
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0092	0.0273	0.0258
Loa Loa (eye worm)	transcription factor SMAD2	0.0648	0.2501	1
Brugia malayi	TAR-binding protein	0.0061	0.0149	0.0595
Loa Loa (eye worm)	glutaminase 2	0.0537	0.2056	0.8218
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0149	0.0595
Brugia malayi	Bromodomain containing protein	0.0028	0.0015	0.0061
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0066	0.0166	0.0321
Brugia malayi	hypothetical protein	0.0036	0.0048	0.0192
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.0166	1
Brugia malayi	RNA binding protein	0.0061	0.0149	0.0595
Echinococcus granulosus	smad	0.0044	0.0079	0.0136
Schistosoma mansoni	smad	0.0044	0.0079	0.0136
Echinococcus multilocularis	isocitrate dehydrogenase	0.0033	0.0036	0.002
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0033	0.0036	0.0043
Loa Loa (eye worm)	MH1 domain-containing protein	0.0044	0.0079	0.0316
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0044	0.0079	0.0064
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0044	0.0079	0.0136
Schistosoma mansoni	smad1 5 8 and	0.0044	0.0079	0.0136
Brugia malayi	glutaminase DH11.1	0.0537	0.2056	0.8218
Schistosoma mansoni	hypothetical protein	0.1196	0.4702	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0066	0.0166	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0048	0.007
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0149	0.0285
Giardia lamblia	PHD finger protein 15	0.0028	0.0015	0.5
Loa Loa (eye worm)	glutaminase	0.0537	0.2056	0.8218
Brugia malayi	jmjC domain containing protein	0.0092	0.0273	0.109
Trichomonas vaginalis	glutaminase, putative	0.0537	0.2056	0.5
Echinococcus multilocularis	geminin	0.1196	0.4702	0.4694
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0099	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0149	0.0285
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0039	0.0051
Brugia malayi	Isocitrate dehydrogenase	0.0033	0.0036	0.0142
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0048	0.007
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.006	0.0044
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0099	0.0178
Brugia malayi	MH2 domain containing protein	0.0044	0.0079	0.0316
Schistosoma mansoni	smad1 5 8 and	0.0044	0.0079	0.0136
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0039	0.0156
Toxoplasma gondii	isocitrate dehydrogenase	0.0033	0.0036	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0033	0.0036	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0136	0.0543
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0066	0.0166	1
Brugia malayi	MH2 domain containing protein	0.0044	0.0079	0.0316
Schistosoma mansoni	Smad4	0.0044	0.0079	0.0136
Echinococcus multilocularis	smad	0.0044	0.0079	0.0064
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0044	0.0079	0.0136
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0036	0.002
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0061
Mycobacterium ulcerans	glutaminase	0.0537	0.2056	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0149	0.0285
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0099	0.0084
Echinococcus granulosus	Smad4	0.0044	0.0079	0.0136
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0039	0.0051
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.0015	0.0061
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0149	0.0595
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0033	0.0036	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0149	0.0285
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.006	0.0095
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0033	0.0036	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0066	0.0166	0.0151
Echinococcus granulosus	geminin	0.1196	0.4702	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0039	0.0051
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0033	0.0036	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0096	0.0384
Schistosoma mansoni	jumonji domain containing protein	0.0073	0.0197	0.0387
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0149	0.0134
Brugia malayi	MH1 domain containing protein	0.0044	0.0079	0.0316
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0099	0.0178
Brugia malayi	PHD-finger family protein	0.0028	0.0015	0.0061
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0149	0.0595
Echinococcus multilocularis	transcription factor Dp 1	0.0038	0.0055	0.004
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0036	0.002
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0149	0.0285

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 74 nM	Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay	ChEMBL.	21320776

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: CHEMBL1682972

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 1507771