TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 638.882 | Formula: C31H50N4O6S2
H donors: 2 H acceptors: 5 LogP: 2.99 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@H](NC1CCOCC1)CCS(=O)(=O)C)N[C@@H]1CC2C(C1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C
InChi: 1S/C31H50N4O6S2/c1-23-7-5-6-8-27(23)34-14-16-35(17-15-34)43(39,40)22-31-13-9-24(30(31,2)3)21-28(31)33-29(36)26(12-20-42(4,37)38)32-25-10-18-41-19-11-25/h5-8,24-26,28,32H,9-22H2,1-4H3,(H,33,36)/t24?,26-,28-,31?/m0/s1
InChiKey: RCRXYLXZXVEDIM-XUGYUHTKSA-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
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0266	0.0712
Brugia malayi	beta-lactamase	0.0035	0.0266	0.0772
Schistosoma mansoni	microtubule-associated protein tau	0.0675	1	1
Schistosoma mansoni	hypothetical protein	0.0175	0.2396	0.2396
Brugia malayi	MH2 domain containing protein	0.0123	0.1608	0.4662
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0266	0.0767
Schistosoma mansoni	intermediate filament proteins	0.0054	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0266	0.0772
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0266	0.0772
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0026	0.0129	0.0129
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0266	0.0767
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0266	0.0767
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0266	0.0712
Trichomonas vaginalis	conserved hypothetical protein	0.0079	0.0936	0.2698
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0266	0.0772
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0167	0.2265	0.6639
Echinococcus multilocularis	geminin	0.0175	0.2396	0.2396
Brugia malayi	beta-lactamase family protein	0.0035	0.0266	0.0772
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0266	0.0266
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0266	0.0266
Schistosoma mansoni	hypothetical protein	0.005	0.0489	0.0489
Brugia malayi	hypothetical protein	0.0037	0.0296	0.0859
Onchocerca volvulus		0.005	0.0489	0.2159
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0266	0.0767
Schistosoma mansoni	ap endonuclease	0.0019	0.0026	0.0026
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0266	0.0712
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0266	0.0767
Echinococcus multilocularis	thymidylate synthase	0.0167	0.2265	0.2265
Brugia malayi	beta-NAC-like protein	0.0036	0.028	0.0813
Entamoeba histolytica	hypothetical protein	0.0037	0.0296	0.0801
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0266	0.0772
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0167	0.2265	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0054	0.0556	0.1611
Leishmania major	hypothetical protein, conserved	0.0035	0.0266	0.0712
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0266	0.0767
Entamoeba histolytica	hypothetical protein	0.0037	0.0296	0.0801
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0266	0.0772
Echinococcus multilocularis	survival motor neuron protein 1	0.0244	0.345	0.345
Entamoeba histolytica	hypothetical protein	0.0037	0.0296	0.0801
Mycobacterium tuberculosis	Hypothetical protein	0.0079	0.0936	0.291
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.3154	1
Schistosoma mansoni	hypothetical protein	0.0053	0.0544	0.0544
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0266	0.1072
Plasmodium vivax	basic transcription factor 3b, putative	0.0036	0.028	0.1135
Plasmodium falciparum	basic transcription factor 3b, putative	0.0036	0.028	0.1135
Schistosoma mansoni	survival motor neuron protein	0.005	0.0489	0.0489
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0167	0.2265	0.6639
Toxoplasma gondii	ABC1 family protein	0.0035	0.0266	0.1072
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0266	0.0772
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0026	0.0076
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0266	0.0712
Leishmania major	thymidine kinase, putative	0.0241	0.3399	1
Onchocerca volvulus		0.0167	0.2265	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0266	0.0772
Brugia malayi	hypothetical protein	0.0079	0.0936	0.2714
Echinococcus granulosus	geminin	0.0175	0.2396	0.2396
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.1608	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0244	0.345	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0266	0.0767
Entamoeba histolytica	transcription factor BTF3, putative	0.0036	0.028	0.0753
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0026	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0167	0.2265	0.6639
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0266	0.1072
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0266	0.0767
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0266	0.1072
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0026	0.0076
Trichomonas vaginalis	thymidine kinase, putative	0.0241	0.3399	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0026	0.0129	0.0129
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0296	0.0296
Schistosoma mansoni	transcription factor btf3	0.0036	0.028	0.028
Echinococcus granulosus	survival motor neuron protein 1	0.0244	0.345	0.345
Brugia malayi	intermediate filament protein	0.0054	0.0556	0.1611
Echinococcus multilocularis	musashi	0.0054	0.0556	0.0556
Loa Loa (eye worm)	thymidylate synthase	0.0167	0.2265	0.6567
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0167	0.2265	1
Entamoeba histolytica	hypothetical protein	0.0036	0.028	0.0753
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0266	0.0767
Trichomonas vaginalis	thymidine kinase, putative	0.0241	0.3399	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0167	0.2265	0.716
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0026	0.5
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.028	0.0753
Onchocerca volvulus		0.0035	0.0266	0.1175
Loa Loa (eye worm)	intermediate filament protein	0.0054	0.0556	0.1611
Echinococcus multilocularis	lamin dm0	0.0054	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0129	0.0373
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0079	0.0936	0.2698
Trichomonas vaginalis	esterase, putative	0.0035	0.0266	0.0712
Echinococcus multilocularis	transcription factor btf3	0.0036	0.028	0.028
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0266	0.1072
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0167	0.2265	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0266	0.0767
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0489	0.1418
Toxoplasma gondii	NAC domain-containing protein	0.0036	0.028	0.1135
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0266	0.0712
Onchocerca volvulus		0.0035	0.0266	0.1175
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0026	0.0026
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0029	0.0173	0.05
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0266	0.0266
Loa Loa (eye worm)	ICD-1 protein	0.0036	0.028	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0114	0.0329
Trichomonas vaginalis	thymidine kinase, putative	0.0241	0.3399	1
Mycobacterium ulcerans	lipase LipD	0.0035	0.0266	0.1072
Echinococcus granulosus	thymidylate synthase	0.0167	0.2265	0.2265
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0266	0.0266
Onchocerca volvulus		0.0054	0.0556	0.2454
Echinococcus granulosus	lamin dm0	0.0054	0.0556	0.0556
Brugia malayi	hypothetical protein	0.0244	0.345	1
Giardia lamblia	Thymidine kinase	0.0241	0.3399	1
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.028	0.0753
Leishmania major	basic transcription factor 3a, putative	0.0036	0.028	0.0753
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.028	0.0753
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0266	0.1072
Schistosoma mansoni	lamin	0.0054	0.0556	0.0556
Entamoeba histolytica	hypothetical protein	0.0037	0.0296	0.0801
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0266	0.0712
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0296	0.0296
Echinococcus granulosus	lamin	0.0054	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.1568
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.1608	0.4662
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0296	0.0296
Trypanosoma cruzi	thymidine kinase, putative	0.0241	0.3399	1
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.028	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0266	0.0772
Trypanosoma brucei	transcription factor BTF3, putative	0.0036	0.028	0.0753
Brugia malayi	thymidylate synthase	0.0167	0.2265	0.6567
Onchocerca volvulus		0.0035	0.0266	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0266	0.0772
Entamoeba histolytica	thymidine kinase, putative	0.0241	0.3399	1
Onchocerca volvulus		0.0054	0.0556	0.2454
Brugia malayi	beta-lactamase family protein	0.0035	0.0266	0.0772
Echinococcus granulosus	intermediate filament protein	0.0054	0.0556	0.0556
Mycobacterium ulcerans	thymidylate synthase	0.0167	0.2265	1
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0167	0.2265	1
Schistosoma mansoni	hypothetical protein	0.0175	0.2396	0.2396
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0266	0.0712
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.028	0.0753
Schistosoma mansoni	ap endonuclease	0.0019	0.0026	0.0026
Schistosoma mansoni	hypothetical protein	0.0037	0.0296	0.0296
Schistosoma mansoni	lamin	0.0054	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0114	0.0329
Trypanosoma brucei	thymidine kinase	0.0241	0.3399	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0266	0.0712
Brugia malayi	cytoplasmic intermediate filament protein	0.0029	0.0173	0.05
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0556	0.1611
Echinococcus multilocularis	microtubule associated protein 2	0.0675	1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0026	0.0026
Echinococcus granulosus	transcription factor btf3	0.0036	0.028	0.028
Echinococcus multilocularis	lamin	0.0054	0.0556	0.0556
Brugia malayi	Intermediate filament tail domain containing protein	0.0054	0.0556	0.1611
Trypanosoma cruzi	thymidine kinase, putative	0.0241	0.3399	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0167	0.2265	0.2265

Activities

Activity type	Activity value	Assay description	Source	Reference
AD50 (functional)	= 0.045 mg kg-1	In vivo dose of the compound given intravenously (iv) that reduces by 50% the contractile response of the in situ rat uterus to exogenous OT	ChEMBL.	8126695
AD50 (functional)	= 1.4 mg kg-1	In vivo dose of the compound given intraduodenally (id) that reduces by 50% the contractile response of the in situ rat uterus to exogenous OT	ChEMBL.	8126695
IC50 (binding)	= 2.4 nM	Displacement of [3H]-OT from binding to oxytocin receptor of rat uterus	ChEMBL.	8126695
IC50 (binding)	= 270 nM	Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney	ChEMBL.	8126695
IC50 (binding)	= 680 nM	Displacement of [3H]-AVP from binding to arginine vasopressin 1a (V1a) column of rat liver	ChEMBL.	8126695
S (ADMET)	= 0.36 mg ml-1	Aqueous solubilities were determined by dissolving an crystalline hemisulfate and dichloride salts, respectively in water and adding acetate to pH 5.0, concentrations are expressed in free base equivalents	ChEMBL.	8126695

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: 355097

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 262549