TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 572.908 | Formula: C22H24Cl2CuN5O5+
H donors: 2 H acceptors: 3 LogP: 2.03 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@@]12C3NC3CN1C1=C(C2COC(=O)N)C(=O)C(=C(C1=O)C)N1CCc2[n+]([Cu]1(Cl)Cl)cccc2
InChi: 1S/C22H25N5O5.2ClH.Cu/c1-11-16(25-8-6-12-5-3-4-7-24-12)19(29)15-13(10-32-21(23)30)22(31-2)20-14(26-20)9-27(22)17(15)18(11)28;;;/h3-5,7,13-14,20,26H,6,8-10H2,1-2H3,(H3,23,25,28,30);2*1H;/q;;;+4/p-3/t13?,14?,20?,22-;;;/m1.../s1
InChiKey: SHHIFLPVBIGDSH-CCZQPVHLSA-K

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	Hr1 repeat family protein	0.007	0.0208	0.0208
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0208	0.0208
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0116	0.0715	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0306	0.2784	0.2784
Schistosoma mansoni	serine/threonine protein kinase	0.0297	0.2689	0.2689
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0116	0.0715	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0058	0.0058
Loa Loa (eye worm)	amidase	0.0116	0.0715	0.0715
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0965	1	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.007	0.0208	0.0208
Loa Loa (eye worm)	AGC/AKT protein kinase	0.007	0.0208	0.0208
Schistosoma mansoni	fatty-acid amide hydrolase	0.0965	1	1
Toxoplasma gondii	AGC kinase	0.007	0.0208	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0203	0.166	0.166
Echinococcus multilocularis	expressed protein	0.0856	0.8809	0.8809
Schistosoma mansoni	amidase	0.0965	1	1
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0116	0.0715	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0208	0.0208
Loa Loa (eye worm)	AGC/PKN protein kinase	0.007	0.0208	0.0208
Loa Loa (eye worm)	amidase	0.0116	0.0715	0.0715
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0517	0.5092	1
Brugia malayi	hypothetical protein	0.0066	0.016	0.016
Echinococcus granulosus	NDR protein kinase	0.007	0.0208	0.0208
Onchocerca volvulus		0.0306	0.2784	1
Loa Loa (eye worm)	hypothetical protein	0.0355	0.3325	0.3325
Schistosoma mansoni	serine/threonine protein kinase	0.0297	0.2689	0.2689
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.007	0.0208	0.0208
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0517	0.5092	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.017	0.1306	0.1306
Trypanosoma cruzi	monoglyceride lipase, putative	0.0517	0.5092	1
Mycobacterium ulcerans	lysophospholipase	0.0517	0.5092	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0084	0.0357	0.0357
Echinococcus granulosus	serine:threonine protein kinase N2	0.0078	0.0294	0.0294
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0965	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0517	0.5092	1
Trypanosoma brucei	monoglyceride lipase, putative	0.0517	0.5092	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.007	0.0208	0.0208
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Schistosoma mansoni	protein kinase C	0.0056	0.0058	0.0058
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0084	0.0357	0.0357
Brugia malayi	small heat shock protein	0.0576	0.5738	0.5738
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.007	0.0208	0.0208
Echinococcus granulosus	protein kinase c iota type	0.012	0.075	0.075
Schistosoma mansoni	serine/threonine protein kinase	0.0203	0.166	0.166
Schistosoma mansoni	serine/threonine kinase	0.007	0.0208	0.0208
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0517	0.5092	1
Plasmodium falciparum	lysophospholipase, putative	0.0517	0.5092	1
Echinococcus granulosus	expressed protein	0.0856	0.8809	0.8809
Echinococcus granulosus	unc 13 munc13	0.0056	0.0058	0.0058
Echinococcus granulosus	serine:threonine protein kinase N2	0.007	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.022	0.1848	0.1848
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0965	1	1
Loa Loa (eye worm)	hypothetical protein	0.0376	0.355	0.355
Brugia malayi	Protein kinase c protein 2	0.0228	0.1939	0.1939
Schistosoma mansoni	atypical protein kinase C	0.012	0.075	0.075
Echinococcus granulosus	jun protein	0.0084	0.0357	0.0357
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Brugia malayi	protein kinase C II.	0.0203	0.166	0.166
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0116	0.0715	0.5
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0116	0.0715	0.5
Loa Loa (eye worm)	hypothetical protein	0.0965	1	1
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Plasmodium falciparum	lysophospholipase, putative	0.0517	0.5092	1
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0208	0.0208
Echinococcus multilocularis	serine threonine protein kinase	0.0247	0.2147	0.2147
Plasmodium falciparum	esterase, putative	0.0517	0.5092	1
Brugia malayi	bZIP transcription factor family protein	0.0084	0.0357	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0306	0.2784	0.2784
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0116	0.0715	0.0715
Plasmodium vivax	PST-A protein	0.0517	0.5092	1
Echinococcus multilocularis	unc 13 (munc13)	0.0056	0.0058	0.0058
Mycobacterium tuberculosis	Possible lysophospholipase	0.0517	0.5092	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0146	0.1043	0.1043
Echinococcus multilocularis	protein kinase c iota type	0.012	0.075	0.075
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0116	0.0715	0.1038
Loa Loa (eye worm)	hypothetical protein	0.017	0.1306	0.1306
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Echinococcus multilocularis	jun protein	0.0084	0.0357	0.0357
Trypanosoma brucei	monoglyceride lipase, putative	0.0517	0.5092	1
Schistosoma mansoni	unc-13 (munc13)	0.0056	0.0058	0.0058
Echinococcus granulosus	protein kinase C gamma type	0.0247	0.2147	0.2147
Onchocerca volvulus		0.0066	0.016	0.0376
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Brugia malayi	putative amidase	0.0116	0.0715	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0306	0.2784	0.2784
Schistosoma mansoni	fatty-acid amide hydrolase	0.0116	0.0715	0.0715
Echinococcus granulosus	Protein kinase C brain isozyme	0.0297	0.2689	0.2689
Schistosoma mansoni	jun-related protein	0.0068	0.0186	0.0186
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0517	0.5092	1
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0576	0.5738	0.5738
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.007	0.0208	0.0208
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0116	0.0715	0.0715
Echinococcus granulosus	RNA directed DNA polymerase	0.017	0.1306	0.1306
Mycobacterium ulcerans	hypothetical protein	0.0517	0.5092	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0965	1	1
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0056	0.0058	0.0058
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.007	0.0208	0.0208
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Brugia malayi	Protein kinase domain containing protein	0.007	0.0208	0.0208
Brugia malayi	Protein kinase domain containing protein	0.007	0.0208	0.0208
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0517	0.5092	1
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.007	0.0208	0.0208
Echinococcus multilocularis	RNA directed DNA polymerase	0.017	0.1306	0.1306
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.007	0.0208	0.0208
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0517	0.5092	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0078	0.0294	0.0175
Trichomonas vaginalis	AGC family protein kinase	0.007	0.0208	0.0034
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.007	0.0208	0.0208
Brugia malayi	Protein kinase domain containing protein	0.007	0.0208	0.0208
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0203	0.166	0.166
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0517	0.5092	1
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0517	0.5092	1
Brugia malayi	Amidase family protein	0.0116	0.0715	0.0715
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0297	0.2689	0.2689
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0116	0.0715	0.0715
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0517	0.5092	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0203	0.166	0.166
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0056	0.0058	0.0058
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0179	0.1397	0.1397
Schistosoma mansoni	unc-13 (munc13)	0.0056	0.0058	0.0058
Leishmania major	monoglyceride lipase, putative	0.0517	0.5092	1
Brugia malayi	Amidase family protein	0.0116	0.0715	0.0715
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.007	0.0208	0.0208
Echinococcus multilocularis	serine:threonine protein kinase N2	0.007	0.0208	0.0208
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.007	0.0208	0.0208
Plasmodium falciparum	lysophospholipase, putative	0.0517	0.5092	1
Schistosoma mansoni	hypothetical protein	0.0068	0.0186	0.0186
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.007	0.0208	0.0208
Trichomonas vaginalis	conserved hypothetical protein	0.0517	0.5092	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.007	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0332	0.0332

Activities

Activity type	Activity value	Assay description	Source	Reference
MST (functional)	= 122	Activity of the compound against P-388 murine leukemia cells expressed as median survival time (MST treated/MST control) at a dose of 12.8 mg/kg per inj.	ChEMBL.	3079830
MST (functional)	= 128	Activity of the compound against P-388 murine leukemia cells expressed as median survival time (MST treated/MST control) at a dose of 25.6 mg/kg per inj.	ChEMBL.	3079830
MST (functional)	= -1.4 g	Activity of the compound against P-388 murine leukemia cells expressed as average weight change at a dose of 25.6 mg/kg per inj.	ChEMBL.	3079830
MST (functional)	= 0.2 g	Activity of the compound against P-388 murine leukemia cells expressed as average weight change at a dose of 12.8 mg/kg per inj.	ChEMBL.	3079830
T/C (functional)	= 156 %	Activity of the compound against P-388 murine leukemia cells expressed as median survival time (MST treated/MST control) at a dose of 4.8 mg/kg per inj.	ChEMBL.	3079830

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: 149939

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 48040