TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.169 | Formula: C12H18Cl2N3O4P
H donors: 2 H acceptors: 3 LogP: 0.72 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: ClCCN([P@@]1(=O)N[C@H](OO)C[C@H](O1)c1ccncc1)CCCl
InChi: 1S/C12H18Cl2N3O4P/c13-3-7-17(8-4-14)22(19)16-12(20-18)9-11(21-22)10-1-5-15-6-2-10/h1-2,5-6,11-12,18H,3-4,7-9H2,(H,16,19)/t11-,12+,22+/m0/s1
InChiKey: DHTIANLVNZRQBP-DRONIGIMSA-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
Onchocerca volvulus	Cathepsin L homolog	0.0022	0.1248	0.1248
Treponema pallidum	ATP-dependent RNA helicase	0.0074	1	0.5
Onchocerca volvulus		0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.1248	0.1248
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1248	0.1248
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1248	0.1248
Leishmania major	eukaryotic initiation factor 4a, putative	0.0074	1	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0074	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0022	0.1248	0.1248
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0074	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0074	1	1
Onchocerca volvulus		0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Loa Loa (eye worm)	ctsf protein	0.0022	0.1248	0.1248
Entamoeba histolytica	cysteine protease, putative	0.0022	0.1248	0.1248
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.1248	0.1248
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0074	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0074	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.1248	0.1248
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0074	1	1
Loa Loa (eye worm)	hypothetical protein	0.0074	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0022	0.1248	0.1248
Echinococcus granulosus	cathepsin l1	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Plasmodium vivax	RNA helicase-1, putative	0.0074	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.1248	0.1248
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0074	1	1
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0074	1	1
Loa Loa (eye worm)	cysteine protease	0.0022	0.1248	0.1248
Loa Loa (eye worm)	hypothetical protein	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Onchocerca volvulus		0.0022	0.1248	0.1248
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0022	0.1248	0.1248
Onchocerca volvulus	Cathepsin L homolog	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.1248	0.1248
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0074	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Loa Loa (eye worm)	fibroinase	0.0022	0.1248	0.1248
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.1248	0.1248
Leishmania major	eukaryotic initiation factor 4a, putative	0.0074	1	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Onchocerca volvulus		0.0022	0.1248	0.1248
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.1248	0.1248
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0074	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1248	0.1248
Trypanosoma cruzi	cruzipain precursor, putative	0.0022	0.1248	0.1248
Onchocerca volvulus		0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Onchocerca volvulus		0.0022	0.1248	0.1248
Onchocerca volvulus		0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0074	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.1248	0.1248
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1248	0.1248
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0074	1	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0074	1	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0074	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.1248	0.1248

Activities

Activity type	Activity value	Assay description	Source	Reference
LC99 (functional)	= 23 uM	In vitro antitumor activity against cyclophosphamide-resistant P388/CP cells	ChEMBL.	1920355
LC99 (functional)	= 23 uM	In vitro antitumor activity against cyclophosphamide-resistant P388/CP cells	ChEMBL.	1920355
LC99 (functional)	= 44 uM	In vitro antitumor activity against wild-type P388/0 cells	ChEMBL.	1920355
LC99 (functional)	= 44 uM	In vitro antitumor activity against wild-type P388/0 cells	ChEMBL.	1920355
LC99 (functional)	= 53 uM	In vitro antitumor activity against wild-type L1210/0 cells	ChEMBL.	1920355
LC99 (functional)	= 53 uM	In vitro antitumor activity against wild-type L1210/0 cells	ChEMBL.	1920355
LC99 (functional)	= 57 uM	In vitro antitumor activity against cyclophosphamide-resistant L1210/CP cells	ChEMBL.	1920355
LC99 (functional)	= 57 uM	In vitro antitumor activity against cyclophosphamide-resistant L1210/CP cells	ChEMBL.	1920355
RF (functional)	= 0.5	Resistance factor for LC99 of resistant (P388/CP) to that of LC99 for wild type (P388/0).	ChEMBL.	1920355
RF (functional)	= 1.1	Resistance factor for LC99 of resistant (L1210/CP) to that of LC99 for wild type (L1210/0).	ChEMBL.	1920355
T/C (functional)	= 119 %	In vivo antitumor activity against intraperitoneal murine cyclophosphamide resistant L1210 Leukemia cells at 170 umol/kg	ChEMBL.	1920355
T/C (functional)	= 119 %	In vivo antitumor activity against intraperitoneal murine cyclophosphamide resistant L1210 Leukemia cells at 170 umol/kg	ChEMBL.	1920355
T/C (functional)	= 130 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 170 umol/kg	ChEMBL.	1920355
T/C (functional)	= 130 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 170 umol/kg	ChEMBL.	1920355
T/C (functional)	= 131 %	In vivo antitumor activity against intraperitoneal murine cyclophosphamide resistant L1210 Leukemia cells at 340 umol/kg	ChEMBL.	1920355
T/C (functional)	= 131 %	In vivo antitumor activity against intraperitoneal murine cyclophosphamide resistant L1210 Leukemia cells at 340 umol/kg	ChEMBL.	1920355
T/C (functional)	= 138 %	In vivo antitumor activity against intraperitoneal murine cyclophosphamide resistant L1210 Leukemia cells at 510 umol/kg	ChEMBL.	1920355
T/C (functional)	= 138 %	In vivo antitumor activity against intraperitoneal murine cyclophosphamide resistant L1210 Leukemia cells at 510 umol/kg	ChEMBL.	1920355
T/C (functional)	= 150 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 340 umol/kg	ChEMBL.	1920355
T/C (functional)	= 150 %	In vivo antitumor activity against intraperitoneal murine cyclophosphamide resistant L1210 Leukemia cells at 680 umol/kg	ChEMBL.	1920355
T/C (functional)	= 150 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 340 umol/kg	ChEMBL.	1920355
T/C (functional)	= 150 %	In vivo antitumor activity against intraperitoneal murine cyclophosphamide resistant L1210 Leukemia cells at 680 umol/kg	ChEMBL.	1920355
T/C (functional)	= 160 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 510 umol/kg	ChEMBL.	1920355
T/C (functional)	= 160 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 510 umol/kg	ChEMBL.	1920355
T/C (functional)	= 190 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 680 umol/kg	ChEMBL.	1920355
T/C (functional)	= 190 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 680 umol/kg	ChEMBL.	1920355
T1/2 (ADMET)	= 110 min	Half-life of the compound in 4:6 acetone/ 1.0 M HEPES buffer, pH 7.4, 37 degree celsius	ChEMBL.	1920355

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.

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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 170759