TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 376.259 | Formula: C13H28Cl2N3O3P
H donors: 2 H acceptors: 1 LogP: 1.22 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: ClCCN(P(=O)(OCCC1OC(C)CC(N1)(C)C)N)CCCl
InChi: 1S/C13H28Cl2N3O3P/c1-11-10-13(2,3)17-12(21-11)4-9-20-22(16,19)18(7-5-14)8-6-15/h11-12,17H,4-10H2,1-3H3,(H2,16,19)
InChiKey: YQMIAZVMXFJZGK-UHFFFAOYSA-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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Onchocerca volvulus		0.0054	0.086	1
Loa Loa (eye worm)	cysteine protease	0.0054	0.086	0.0603
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.086	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.086	0.086
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0039	0.0274	0.0274
Loa Loa (eye worm)	ctsf protein	0.0054	0.086	0.0603
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.086	0.086
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0054	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Loa Loa (eye worm)	cathepsin B	0.0101	0.2688	0.2482
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0054	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Echinococcus granulosus	cathepsin b	0.0289	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0039	0.0274	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.086	0.086
Loa Loa (eye worm)	fibroinase	0.0054	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0101	0.2688	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.086	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.086	0.086
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0101	0.2688	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Onchocerca volvulus		0.0054	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Giardia lamblia	Cathepsin B precursor	0.0101	0.2688	0.5
Echinococcus multilocularis	cysteine protease	0.0054	0.086	0.086
Brugia malayi	cathepsin L-like precursor	0.0039	0.0274	0.0274
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0274	0.1018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0101	0.2688	1
Onchocerca volvulus		0.0054	0.086	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Entamoeba histolytica	cysteine protease, putative	0.0054	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.086	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0039	0.0274	0.0274
Brugia malayi	Papain family cysteine protease containing protein	0.0054	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0054	0.086	0.086
Onchocerca volvulus		0.0054	0.086	1
Plasmodium vivax	vivapain-2	0.0054	0.086	1
Plasmodium vivax	vivapain-2	0.0054	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0054	0.086	0.086
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0054	0.086	1
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.086	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0101	0.2688	0.2688
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Onchocerca volvulus	Cathepsin F homolog	0.0054	0.086	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0054	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0289	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0274	0.1018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0054	0.086	0.0603
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0274	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0054	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0054	0.086	0.086
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.086	1
Giardia lamblia	Cathepsin B precursor	0.0101	0.2688	0.5
Echinococcus multilocularis	cysteine protease	0.0054	0.086	0.086
Echinococcus granulosus	cathepsin l1	0.0054	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0054	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0274	0.0274
Onchocerca volvulus		0.0054	0.086	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0039	0.0274	0.0274
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0054	0.086	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.086	0.086
Giardia lamblia	Cathepsin B precursor	0.0101	0.2688	0.5
Onchocerca volvulus		0.0054	0.086	1
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.086	1
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0054	0.086	0.0603
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0101	0.2688	0.2688
Echinococcus multilocularis	cathepsin b	0.0289	1	1
Echinococcus granulosus	cathepsin l1	0.0039	0.0274	0.0274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0289	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0289	1	1
Echinococcus multilocularis	cathepsin b	0.0289	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0289	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.086	0.0603
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0289	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.086	0.3201
Echinococcus granulosus	cathepsin b	0.0289	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0289	1	1
Toxoplasma gondii	cathepsin B	0.0101	0.2688	1
Onchocerca volvulus		0.0054	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.086	0.3201

Activities

Activity type	Activity value	Assay description	Source	Reference
LC99 (functional)	= 19 uM	In vitro antitumor activity against wild-type P388/0 cells	ChEMBL.	1920356
LC99 (functional)	= 19 uM	In vitro antitumor activity against wild-type P388/0 cells	ChEMBL.	1920356
LC99 (functional)	= 21 uM	In vitro antitumor activity against wild-type L1210/0 cells	ChEMBL.	1920356
LC99 (functional)	= 21 uM	In vitro antitumor activity against wild-type L1210/0 cells	ChEMBL.	1920356
LC99 (functional)	= 92 uM	In vitro antitumor activity against cyclophosphamide-resistant P388/CP cells	ChEMBL.	1920356
LC99 (functional)	= 92 uM	In vitro antitumor activity against cyclophosphamide-resistant P388/CP cells	ChEMBL.	1920356
LC99 (functional)	= 145 uM	In vitro antitumor activity against cyclophosphamide-resistant L1210/CP cells	ChEMBL.	1920356
LC99 (functional)	= 145 uM	In vitro antitumor activity against cyclophosphamide-resistant L1210/CP cells	ChEMBL.	1920356
RF (functional)	= 4.8	Ratio of resistance factor LC99 resistant (P388/o) to that of LC99 wild type (P388/CP)	ChEMBL.	1920356
RF (functional)	= 6.9	Ratio of resistance factor LC99 resistant (L1210/o) to that of LC99 wild type (L1210/CP)	ChEMBL.	1920356
T/C (functional)	= 144 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 170 umol/kg	ChEMBL.	1920356
T/C (functional)	= 144 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 340 umol/kg	ChEMBL.	1920356
T/C (functional)	= 144 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 170 umol/kg	ChEMBL.	1920356
T/C (functional)	= 144 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 340 umol/kg	ChEMBL.	1920356
T/C (functional)	= 167 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 510 umol/kg	ChEMBL.	1920356
T/C (functional)	= 167 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 510 umol/kg	ChEMBL.	1920356

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 170871