TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 612.825 | Formula: C36H44N4O3S
H donors: 2 H acceptors: 2 LogP: 6.47 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc2c(c1)sc(c2)C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)CCCN1CCN(CC1)Cc1cocc1
InChi: 1S/C36H44N4O3S/c1-27-11-12-30-24-33(44-32(30)22-27)34(41)38-36(14-5-6-15-36)35(42)37-31(23-28-8-3-2-4-9-28)10-7-16-39-17-19-40(20-18-39)25-29-13-21-43-26-29/h2-4,8-9,11-13,21-22,24,26,31H,5-7,10,14-20,23,25H2,1H3,(H,37,42)(H,38,41)/t31-/m0/s1
InChiKey: DWAKMFFRASTKTH-HKBQPEDESA-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

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
Loa Loa (eye worm)	oxidoreductase	0.004	0.0528	0.0914
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.004	0.0528	0.0286
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0586	1	1
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0024	0.0249	0.5
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0535	0.0007
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0396	0.515
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0586	1	1
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0024	0.0249	0.0431
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0586	1	1
Onchocerca volvulus		0.004	0.0535	1
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.004	0.0528	0.0914
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.004	0.0528	0.0286
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0291	0.0043
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0535	0.0925
Brugia malayi	MH2 domain containing protein	0.0135	0.219	1
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0535	0.0007
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0291	0.1461
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0535	0.0292
Mycobacterium ulcerans	hypothetical protein	0.004	0.0535	0.0007
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.004	0.0528	0.0286
Schistosoma mansoni	hypothetical protein	0.0342	0.5778	1
Echinococcus granulosus	geminin	0.0188	0.3109	0.538
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0291	0.1461
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.004	0.0528	0.0914
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0535	1
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0535	0.0007
Entamoeba histolytica	hypothetical protein	0.0026	0.0291	0.1495
Echinococcus granulosus	snurportin 1	0.0342	0.5778	1
Schistosoma mansoni	dihydropteridine reductase	0.004	0.0528	0.0914
Loa Loa (eye worm)	beta-lactamase	0.004	0.0535	0.0925
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0535	0.0292
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0024	0.0249	0.1139
Schistosoma mansoni	hypothetical protein	0.0188	0.3109	0.538
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0535	0.0007
Brugia malayi	Importin beta-1 subunit	0.0032	0.0396	0.1809
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.219	0.3789
Trypanosoma brucei	oxidoreductase-like protein	0.004	0.0528	0.9771
Loa Loa (eye worm)	hypothetical protein	0.004	0.0528	0.0914
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.004	0.0528	0.2411
Brugia malayi	RNA, U transporter 1	0.0091	0.1422	0.6493
Trichomonas vaginalis	esterase, putative	0.004	0.0535	0.0292
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0396	0.0151
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0396	0.0686
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.004	0.0528	0.9771
Schistosoma mansoni	importin beta-1	0.0032	0.0396	0.0686
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0535	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0396	0.0686
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.004	0.0528	0.0286
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0586	1	1
Leishmania major	3-oxoacyl-ACP reductase, putative	0.004	0.0528	0.9771
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.004	0.0528	0.9771
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0535	0.0292
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0535	0.0925
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.004	0.0528	0.0286
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0535	0.0925
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0586	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0535	0.0925
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0535	0.0292
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0535	0.0007
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0291	0.0043
Mycobacterium ulcerans	beta-lactamase	0.004	0.0535	0.0007
Mycobacterium tuberculosis	Conserved protein	0.004	0.0535	0.0007
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0024	0.0249	0.0431
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0535	0.0925
Leishmania major	hypothetical protein, conserved	0.004	0.0535	1
Mycobacterium tuberculosis	Conserved protein	0.004	0.0535	0.0007
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0535	0.0007
Mycobacterium tuberculosis	Conserved protein	0.004	0.0535	0.0007
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0535	0.0007
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.219	0.3789
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0586	1	1
Leishmania major	oxidoreductase-like protein	0.004	0.0528	0.9771
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0535	0.0007
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0586	1	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.004	0.0528	0.0914
Echinococcus multilocularis	snurportin 1	0.0342	0.5778	1
Echinococcus multilocularis	geminin	0.0188	0.3109	0.538
Onchocerca volvulus		0.004	0.0535	1
Brugia malayi	beta-lactamase family protein	0.004	0.0535	0.2441
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.004	0.0528	0.9771
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0342	0.5778	1
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.004	0.0528	0.9771
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0291	0.0043
Mycobacterium leprae	Probable lipase LipE	0.004	0.0535	0.0007
Loa Loa (eye worm)	hypothetical protein	0.004	0.0535	0.0925
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0535	0.0292
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0396	0.0686
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0535	1
Onchocerca volvulus		0.004	0.0535	1
Mycobacterium ulcerans	lipase LipD	0.004	0.0535	0.0007
Brugia malayi	beta-lactamase	0.004	0.0535	0.2441
Loa Loa (eye worm)	hypothetical protein	0.004	0.0535	0.0925
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0535	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0535	0.0925
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0256	0.4278	0.3959
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0396	0.0151
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.004	0.0528	0.9771
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0396	0.515
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0024	0.0249	0.0431
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0535	0.0007
Loa Loa (eye worm)	hypothetical protein	0.004	0.0535	0.0925
Trichomonas vaginalis	hypothetical protein	0.0586	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0535	0.0925
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0535	0.2441
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0535	0.0007
Leishmania major	pteridine reductase 1	0.004	0.0528	0.9771
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.004	0.0528	0.2411
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.004	0.0528	0.0914
Plasmodium falciparum	importin beta, putative	0.0032	0.0396	0.0151
Toxoplasma gondii	ABC1 family protein	0.004	0.0535	0.0292
Schistosoma mansoni	ran	0.0024	0.0249	0.0431
Schistosoma mansoni	hypothetical protein	0.0188	0.3109	0.538
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0535	0.0925
Brugia malayi	beta-lactamase family protein	0.004	0.0535	0.2441
Loa Loa (eye worm)	retinol dehydrogenase 12	0.004	0.0528	0.0914
Schistosoma mansoni	ran	0.0024	0.0249	0.0431
Trypanosoma brucei	pteridine reductase 1	0.004	0.0528	0.9771
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.004	0.0528	0.9771
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.004	0.0528	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 9.8	Displacement of [3H]neurokinin A from human NK2 receptor	ChEMBL.	20408549
pKb (functional)	= 8.2	Antagonist activity at NK2 receptor in Dunkin-Hartley guinea pig colon smooth muscle assessed as inhibition of [beta-Ala8]NKA(4-10)-induced tissue contraction in presence of NK1 receptor antagonist SR-140333	ChEMBL.	20408549

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: CHEMBL1083875

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 1174319