TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.907 | Formula: C21H25ClN5O4-
H donors: 6 H acceptors: 5 LogP: 1.61 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: NCCCn1nc2c3c1ccc(c3c(=O)c1c2c(O)ccc1O)NCCNCCO.[Cl-]
InChi: 1S/C21H25N5O4.ClH/c22-6-1-10-26-13-3-2-12(24-8-7-23-9-11-27)16-17(13)20(25-26)18-14(28)4-5-15(29)19(18)21(16)30;/h2-5,23-24,27-29H,1,6-11,22H2;1H/p-1
InChiKey: GDUBTUXVQNCKTF-UHFFFAOYSA-M

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	Bromodomain containing protein	0.0075	0.1961	0.5015
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0974	0.1575
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1188	0.1844
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0124	0.3823	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.068	0.0274
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0187	0.6186	1
Echinococcus granulosus	methionine synthase reductase	0.0077	0.2038	0.3295
Treponema pallidum	flavodoxin	0.0047	0.0942	0.5
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.1188	0.1188
Schistosoma mansoni	bromodomain containing protein	0.0063	0.1523	0.1523
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.0501	0.0809
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0941	0.0941
Leishmania major	p450 reductase, putative	0.0124	0.3823	1
Entamoeba histolytica	type A flavoprotein, putative	0.0047	0.0942	0.5
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0063	0.1508	0.1508
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0077	0.2038	0.2038
Entamoeba histolytica	type A flavoprotein, putative	0.0047	0.0942	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0974	0.1575
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0941	0.0941
Loa Loa (eye worm)	MBCTL1	0.0054	0.1188	0.1844
Leishmania major	cytochrome P450 reductase, putative	0.011	0.3293	0.8159
Loa Loa (eye worm)	hypothetical protein	0.0124	0.3823	1
Echinococcus multilocularis	methionine synthase reductase	0.0077	0.2038	0.3295
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.1389	0.2246
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0124	0.3823	0.6181
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0124	0.3823	0.6181
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.011	0.3293	0.8159
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0941	0.0941
Schistosoma mansoni	diflavin oxidoreductase	0.0062	0.1472	0.1472
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.0501	0.0809
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.1389	0.2246
Onchocerca volvulus		0.0047	0.0941	0.5
Brugia malayi	mbt repeat family protein	0.0047	0.0941	0.2282
Entamoeba histolytica	type A flavoprotein, putative	0.0047	0.0942	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0752	0.0495
Plasmodium falciparum	nitric oxide synthase, putative	0.0124	0.3823	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0124	0.3823	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0941	0.1521
Entamoeba histolytica	type A flavoprotein, putative	0.0047	0.0942	0.5
Brugia malayi	mbt repeat family protein	0.0047	0.0941	0.2282
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0974	0.0974
Brugia malayi	flavodoxin family protein	0.0047	0.0942	0.2285
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0974	0.2372
Loa Loa (eye worm)	hypothetical protein	0.007	0.1802	0.3743
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0124	0.3823	1
Trichomonas vaginalis	sulfite reductase, putative	0.0124	0.3823	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0062	0.1472	0.5
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0941	0.1521
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0124	0.3823	1
Plasmodium vivax	flavodoxin domain containing protein	0.011	0.3293	0.8159
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.1188	0.192
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0941	0.108
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0974	0.1575
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0941	0.1521
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0974	0.0974
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.1188	0.192
Trypanosoma cruzi	p450 reductase, putative	0.0124	0.3823	1
Loa Loa (eye worm)	flavodoxin family protein	0.0047	0.0942	0.1084
Giardia lamblia	Nitric oxide synthase, inducible	0.011	0.3293	0.5
Toxoplasma gondii	flavodoxin domain-containing protein	0.0062	0.1472	0.5
Chlamydia trachomatis	sulfite reductase	0.0077	0.2038	0.5
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0124	0.3823	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0077	0.2038	0.4477
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0124	0.3823	0.6181
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0124	0.3823	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0047	0.0941	0.5
Brugia malayi	FAD binding domain containing protein	0.0077	0.2038	0.5221
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0124	0.3823	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0124	0.3823	0.6181
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0941	0.1521
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.1188	0.2943
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0974	0.1184
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.1188	0.192
Brugia malayi	Bromodomain containing protein	0.0038	0.0589	0.134
Brugia malayi	flavodoxin family protein	0.0124	0.3823	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.1188	0.192
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0941	0.108
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0187	0.6186	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0974	0.0974
Schistosoma mansoni	cytochrome P450 reductase	0.0124	0.3823	0.3823
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0124	0.3823	1
Giardia lamblia	Hypothetical protein	0.011	0.3293	0.5
Brugia malayi	FAD binding domain containing protein	0.0124	0.3823	1
Entamoeba histolytica	type A flavoprotein, putative	0.0047	0.0942	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0124	0.3823	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0124	0.3823	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0974	0.1575
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0124	0.3823	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	> 6.6	Activity against P388 leukemia cells in mice, by intraperitoneal dosing and net log tumor cell kill was reported	ChEMBL.	3806589
Dose (functional)	= 50 mg kg-1	Optimal dose per injection in mg/kg required to inhibit growth of P388 leukemia cells in mice	ChEMBL.	3806589
IC50 (functional)	= 1.6 M	Tested in vitro against murine L1210 leukemia.	ChEMBL.	3806589
Optimal dose (functional)	= 6.25 mg kg-1	Optimal dose per injection in mg/kg required to inhibit growth of murine B-16 melanoma in vivo	ChEMBL.	3806589
T/C (functional)	= 285 %	Inhibition of P388 leukemia cells in mice, measured as percent treated to the control values with the number of 30 day survivors	ChEMBL.	3806589
T/C (functional)	= 375 %	Tested for activity against murine B-16 melanoma in mice and percent treated to the control values with the number of 60 day survivors	ChEMBL.	3806589

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: 132576

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 31113