TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 236.227 | Formula: C10H12N4O3
H donors: 2 H acceptors: 5 LogP: -0.18 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OCC1CCC(O1)n1cnc2c1c(O)ncn2
InChi: 1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-9-8(14)10(16)12-4-11-9/h4-7,15H,1-3H2,(H,11,12,16)
InChiKey: UPPMKOFQXYVCLT-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
Schistosoma mansoni	nuclear hormone receptor	0.0225	0.1842	0.1842
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0225	0.1842	0.1842
Echinococcus multilocularis	cathepsin L cysteine protease	0.0246	0.2514	0.0823
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0225	0.1842	0.7329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Brugia malayi	Cathepsin L-like precursor	0.0246	0.2514	0.2514
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0225	0.1842	0.1842
Trypanosoma cruzi	cysteine peptidase, putative	0.0246	0.2514	0.2514
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0225	0.1842	0.1842
Schistosoma mansoni	RAR-like nuclear receptor	0.0225	0.1842	0.1842
Entamoeba histolytica	cysteine proteinase, putative	0.0246	0.2514	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0225	0.1842	0.1842
Onchocerca volvulus	Bile acid receptor homolog	0.0225	0.1842	0.7329
Trypanosoma cruzi	cysteine peptidase, putative	0.0246	0.2514	0.2514
Onchocerca volvulus	Cathepsin L homolog	0.0246	0.2514	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0246	0.2514	0.0823
Loa Loa (eye worm)	fibroinase	0.0246	0.2514	0.2514
Plasmodium vivax	vivapain-2	0.0246	0.2514	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0246	0.2514	0.2514
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Onchocerca volvulus	Cathepsin F homolog	0.0246	0.2514	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Brugia malayi	nuclear receptor NHR-88	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0246	0.2514	1
Brugia malayi	Steroid receptor seven-up type 2	0.0225	0.1842	0.1842
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0225	0.1842	0.1842
Onchocerca volvulus		0.0246	0.2514	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0225	0.1842	0.1842
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Onchocerca volvulus		0.0246	0.2514	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0225	0.1842	0.1842
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0225	0.1842	0.1842
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0475	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0225	0.1842	0.1842
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0246	0.2514	0.2514
Loa Loa (eye worm)	hypothetical protein	0.0475	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0225	0.1842	0.1842
Schistosoma mansoni	cathepsin F (C01 family)	0.0246	0.2514	0.2514
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0185	0.0546	0.0546
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Leishmania major	cathepsin L-like protease	0.0246	0.2514	1
Leishmania major	cysteine peptidase A (CPA)	0.0246	0.2514	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0246	0.2514	0.0823
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0246	0.2514	0.0823
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0475	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0246	0.2514	0.2514
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0225	0.1842	0.1842
Onchocerca volvulus		0.0246	0.2514	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0246	0.2514	0.2514
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0225	0.1842	0.1842
Leishmania major	cathepsin L-like protease	0.0246	0.2514	1
Giardia lamblia	Cathepsin B precursor	0.0185	0.0546	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0246	0.2514	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0225	0.1842	0.1842
Loa Loa (eye worm)	ctsf protein	0.0246	0.2514	0.2514
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0246	0.2514	0.2514
Brugia malayi	Cathepsin L-like precursor	0.0246	0.2514	0.2514
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Schistosoma mansoni	thyroid hormone receptor	0.0225	0.1842	0.1842
Loa Loa (eye worm)	cathepsin B	0.0185	0.0546	0.0546
Leishmania major	cathepsin L-like protease	0.0246	0.2514	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0246	0.2514	0.2514
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Schistosoma mansoni	thyroid hormone receptor	0.0225	0.1842	0.1842
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1842	0.1842
Loa Loa (eye worm)	steroid hormone receptor	0.0225	0.1842	0.1842
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0225	0.1842	0.1842
Onchocerca volvulus		0.0246	0.2514	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0225	0.1842	0.1842
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0246	0.2514	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0225	0.1842	0.1842
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0246	0.2514	0.5
Onchocerca volvulus		0.0246	0.2514	1
Giardia lamblia	Cathepsin B precursor	0.0185	0.0546	0.5
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1842	0.1842
Echinococcus multilocularis	cysteine protease	0.0246	0.2514	0.0823
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0225	0.1842	0.1842
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0475	1	1
Plasmodium vivax	vivapain-2	0.0246	0.2514	0.5
Brugia malayi	ecdysteroid receptor	0.0225	0.1842	0.1842
Leishmania major	cathepsin L-like protease	0.0246	0.2514	1
Giardia lamblia	Cathepsin B precursor	0.0185	0.0546	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0225	0.1842	0.1842
Loa Loa (eye worm)	cysteine protease	0.0246	0.2514	0.2514
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0225	0.1842	0.1842
Brugia malayi	Cathepsin L-like precursor	0.0246	0.2514	0.2514
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0185	0.0546	0.2172
Onchocerca volvulus		0.0225	0.1842	0.7329
Echinococcus granulosus	cathepsin b	0.0475	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0225	0.1842	0.1842
Onchocerca volvulus	Cathepsin L homolog	0.0246	0.2514	1
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0225	0.1842	0.1842
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0225	0.1842	0.1842
Onchocerca volvulus		0.0246	0.2514	1
Brugia malayi	Cathepsin L-like precursor	0.0246	0.2514	0.2514
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0225	0.1842	0.1842
Leishmania major	cathepsin L-like protease	0.0246	0.2514	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Leishmania major	cathepsin L-like protease	0.0246	0.2514	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0475	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0225	0.1842	0.1842
Brugia malayi	photoreceptor-specific nuclear receptor	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0225	0.1842	0.1842
Leishmania major	cathepsin L-like protease	0.0246	0.2514	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0246	0.2514	0.2514
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1842	0.1842
Brugia malayi	Cathepsin L-like precursor	0.0246	0.2514	0.2514
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1842	0.1842
Leishmania major	cathepsin L-like protease	0.0246	0.2514	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1842	0.1842
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0246	0.2514	0.2514
Echinococcus multilocularis	cathepsin b	0.0475	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0246	0.2514	0.2514
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0225	0.1842	0.1842
Schistosoma mansoni	coup transcription factor	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.2514	1
Brugia malayi	Cathepsin L-like precursor	0.0246	0.2514	0.2514
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0225	0.1842	0.1842
Brugia malayi	Nuclear hormone receptor-like 1	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0185	0.0546	0.0546
Entamoeba histolytica	cysteine protease, putative	0.0246	0.2514	1
Echinococcus granulosus	cathepsin l1	0.0246	0.2514	0.2514
Brugia malayi	nuclear hormone receptor	0.0225	0.1842	0.1842
Onchocerca volvulus		0.0246	0.2514	1
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0225	0.1842	0.1842
Toxoplasma gondii	cathepsin CPL	0.0246	0.2514	1
Loa Loa (eye worm)	hypothetical protein	0.0246	0.2514	0.2514
Brugia malayi	steroid hormone receptor	0.0225	0.1842	0.1842
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Echinococcus multilocularis	cysteine protease	0.0246	0.2514	0.0823
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0475	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0246	0.2514	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0225	0.1842	0.1842
Schistosoma mansoni	retinoic acid receptor RXR	0.0225	0.1842	0.1842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Echinococcus granulosus	cathepsin b	0.0475	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.2514	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0225	0.1842	0.7329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0246	0.2514	1
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1842	0.1842
Echinococcus multilocularis	cathepsin b	0.0475	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0246	0.2514	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0225	0.1842	0.1842
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0225	0.1842	0.1842

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 156 uM	In vitro cytotoxic concentration in CEM cells.	ChEMBL.	10229629
CC50 (functional)	= 156 uM	In vitro cytotoxic concentration in CEM cells.	ChEMBL.	10229629
EC50 (functional)	= 3.5 uM	In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM).	ChEMBL.	10229629
EC50 (functional)	= 40 uM	In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM).	ChEMBL.	10229629
EC50 (functional)	> 50 uM	Effect of compound against Moloney murine sarcoma virus (MSV)-induced transformation of C3H/3T3 embryo murine fibroblasts	ChEMBL.	10229629
EC50 (functional)	> 50 uM	Effect of compound against Moloney murine sarcoma virus (MSV)-induced transformation of C3H/3T3 embryo murine fibroblasts	ChEMBL.	10229629
logP (ADMET)	= -1.25	Partition coefficient (logP)	ChEMBL.	10229629
MCC (functional)	> 50 uM	Minimal cytotoxic concentration required to cause morphological alteration of C3H/3T3 fibroblast culture cells	ChEMBL.	10229629
MCC (functional)	> 50 uM	Minimal cytotoxic concentration required to cause morphological alteration of C3H/3T3 fibroblast culture cells	ChEMBL.	10229629
SI (functional)	= 44	Selectivity index of the compound was determined by CC50 of CEM cells/EC50 of CEM cells against HIV-1	ChEMBL.	10229629
T1/2 (ADMET)	0 hr	Hydrolysis half life of the compound in phosphate buffer at the specified pH of 7.3; Not available	ChEMBL.	10229629
T1/2 (ADMET)	= 0.03 hr	Hydrolysis half life of the compound in glycine/HCl buffer at the specified pH of 1.5	ChEMBL.	10229629
T1/2 (ADMET)	= 0.2 hr	Hydrolysis half life of the compound in glycine/HCl buffer at the specified pH of 3.0	ChEMBL.	10229629

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: CHEMBL290935

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 57364