TDR Targets

Basic information

Technical information

TDR Targets ID: 42408
Name: 1-(2-chloroethyl)-3-[3-(5-fluoro-2,4-dioxo-1H -pyrimidin-3-yl)-3-methoxypropyl]-1-nitrosour ea
MW: 351.719 | Formula: C11H15ClFN5O5
H donors: 2 H acceptors: 4 LogP: 0.06 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: ClCCN(C(=O)NCCC(n1c(=O)[nH]cc(c1=O)F)OC)N=O
InChi: 1S/C11H15ClFN5O5/c1-23-8(18-9(19)7(13)6-15-11(18)21)2-4-14-10(20)17(16-22)5-3-12/h6,8H,2-5H2,1H3,(H,14,20)(H,15,21)
InChiKey: LJVORMKSLRUMSS-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

1-(2-chloroethyl)-3-[3-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-3-methoxy-propyl]-1-nitroso-urea
1-(2-chloroethyl)-3-[3-(5-fluoro-2,4-diketo-1H-pyrimidin-3-yl)-3-methoxy-propyl]-1-nitroso-urea
1-(2-chloroethyl)-3-[3-(5-fluoro-2,6-dioxo-3H-pyrimidin-1-yl)-3-methoxypropyl]-1-nitrosourea
1-(2-chloroethyl)-3-[3-(5-fluoro-2,6-dioxo-3H-pyrimidin-1-yl)-3-methoxy-propyl]-1-nitroso-urea
1-(2-chloroethyl)-3-[3-(5-fluoro-2,6-diketo-3H-pyrimidin-1-yl)-3-methoxy-propyl]-1-nitroso-urea

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
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0029	0.0382	0.0433
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0306	0.0174
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0306	0.0174
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1346	0.1305
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0306	0.0259
Brugia malayi	RNA binding protein	0.0063	0.1346	0.1346
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.1734	1
Schistosoma mansoni	hypothetical protein	0.0031	0.042	0.2206
Loa Loa (eye worm)	hypothetical protein	0.002	0.0111	0.0063
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1346	0.7699
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1346	0.7699
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0306	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.1157	0.1157
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0644	0.0644
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0306	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0306	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0111	0.0063
Trypanosoma brucei	hypothetical protein	0.0126	0.3176	1
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0126	0.3176	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0843	0.0799
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0306	0.0259
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0306	0.0306
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.1157	0.1114
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0644	0.0599
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0126	0.3176	1
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0029	0.0382	0.0433
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1346	0.7699
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0306	0.5
Brugia malayi	Temporarily assigned gene name protein 44	0.0031	0.042	0.042
Brugia malayi	hypothetical protein	0.0031	0.042	0.042
Brugia malayi	Flap endonuclease-1	0.0029	0.0382	0.0382
Brugia malayi	hypothetical protein	0.0076	0.1734	0.1734
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1346	0.1305
Giardia lamblia	Flap structure-specific endonuclease	0.0029	0.0382	0.5
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1346	0.7699
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0029	0.0382	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0843	0.4713
Entamoeba histolytica	hypothetical protein	0.0076	0.1734	1
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0126	0.3176	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0306	0.0306
Echinococcus multilocularis	flap endonuclease 1	0.0029	0.0382	0.1982
Loa Loa (eye worm)	hypothetical protein	0.0031	0.042	0.0374
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0126	0.3176	1
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1346	0.1305
Schistosoma mansoni	hypothetical protein	0.0031	0.042	0.2206
Schistosoma mansoni	hypothetical protein	0.0076	0.1734	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1346	0.7699
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0306	0.0174
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0306	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0306	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0111	0.0063
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0126	0.3176	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0126	0.3176	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0306	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0306	1
Brugia malayi	hypothetical protein	0.0025	0.0255	0.0255
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.1157	0.1157
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0126	0.3176	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0048	0.0048
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.1734	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1346	0.7699
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0255	0.5328
Echinococcus multilocularis	protein quaking	0.0031	0.042	0.2206
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0306	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0843	0.4713
Schistosoma mansoni	hypothetical protein	0.0038	0.0644	0.3532
Echinococcus granulosus	protein quaking	0.0031	0.042	0.2206
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0126	0.3176	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0111	0.0063
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0048	0.0048
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0126	0.3176	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0306	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0843	0.4713
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0111	0.139
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0255	0.5328
Loa Loa (eye worm)	hypothetical protein	0.002	0.0111	0.0063
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.1734	1
Trichomonas vaginalis	flap endonuclease-1, putative	0.0029	0.0382	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0255	0.0209
Entamoeba histolytica	hypothetical protein	0.0076	0.1734	1
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	0.0126	0.3176	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0111	0.5
Brugia malayi	TAR-binding protein	0.0063	0.1346	0.1346
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0306	0.0306
Entamoeba histolytica	hypothetical protein	0.0076	0.1734	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0255	0.5328
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1157	0.1114
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0306	0.0259
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0306	1
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0126	0.3176	1
Trypanosoma brucei	calpain, putative	0.0126	0.3176	1
Onchocerca volvulus		0.0027	0.0306	0.5
Echinococcus granulosus	hypothetical protein	0.0031	0.042	0.2206
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0843	0.4713
Loa Loa (eye worm)	tumor suppressor	0.0362	1	1
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0029	0.0382	0.0433
Entamoeba histolytica	Flap nuclease, putative	0.0029	0.0382	0.0532
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0843	0.4713
Plasmodium falciparum	flap endonuclease 1	0.0029	0.0382	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1346	0.7699
Trypanosoma brucei	calpain-like protein, putative	0.0126	0.3176	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0843	0.0843
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0126	0.3176	1
Plasmodium vivax	flap endonuclease 1, putative	0.0029	0.0382	1
Entamoeba histolytica	hypothetical protein	0.0076	0.1734	1
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0126	0.3176	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0126	0.3176	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0306	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0843	0.4713
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0843	0.4713
Loa Loa (eye worm)	flap endonuclease-1	0.0029	0.0382	0.0336
Schistosoma mansoni	flap endonuclease-1	0.0026	0.0301	0.1499
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1346	0.1346
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0126	0.3176	1
Echinococcus granulosus	flap endonuclease 1	0.0029	0.0382	0.1982

Activities

Activity type	Activity value	Assay description	Source	Reference
No. deaths/treated (functional)	= 0	Antitumor effect against MAC13 Tumors was determined by no. deaths/treated of mice by 10%DMSO/arachis oil at dose 100 mg/kg; no of deaths/treated 0/5	ChEMBL.	8691470
T/C (functional)	= 1 %	Antitumor effect against MAC13 Tumors was determined by the percent of mean weight of treated tumors to mean weight of control tumors by 10%DMSO/arachis oil at dose 100 mg/kg	ChEMBL.	8691470
T/C (functional)	= 1 %	Antitumor effect against MAC13 Tumors was determined by the percent of mean weight of treated tumors to mean weight of control tumors by 10%DMSO/arachis oil at dose 100 mg/kg	ChEMBL.	8691470
T/C (functional)	= 360 %	Antitumor effect against MAC15A Tumors was determined by the percent of mean weight of treated tumors to mean weight of control tumors by 10%DMSO/arachis oil at dose 100 mg/kg	ChEMBL.	8691470
T/C (functional)	= 360 %	Antitumor effect against MAC15A Tumors was determined by the percent of mean weight of treated tumors to mean weight of control tumors by 10%DMSO/arachis oil at dose 100 mg/kg	ChEMBL.	8691470

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

PubChem: 10569973

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 42408