TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.39 | Formula: C18H21N5O4
H donors: 3 H acceptors: 6 LogP: 0.1 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2CN(c1ccccc1)C
InChi: 1S/C18H21N5O4/c1-22(11-5-3-2-4-6-11)7-12-14-17(20-9-19-12)23(10-21-14)18-16(26)15(25)13(8-24)27-18/h2-6,9-10,13,15-16,18,24-26H,7-8H2,1H3/t13-,15-,16-,18-/m1/s1
InChiKey: LYBCUOVRKHWMCH-GFOCRRMGSA-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	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Echinococcus multilocularis	cathepsin b	0.0149	1	1
Brugia malayi	Cathepsin L-like precursor	0.0067	0.2721	0.2721
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0067	0.2721	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0149	1	1
Onchocerca volvulus		0.0067	0.2721	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0067	0.2721	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0067	0.2721	0.2031
Entamoeba histolytica	cysteine proteinase, putative	0.0046	0.0866	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.7132	0.7132
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.0866	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0067	0.2721	0.2721
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0065	0.2556	0.2556
Onchocerca volvulus		0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.0866	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Entamoeba histolytica	cysteine proteinase, putative	0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Echinococcus granulosus	cathepsin b	0.0149	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Loa Loa (eye worm)	hypothetical protein	0.0149	1	1
Echinococcus granulosus	cathepsin b	0.0149	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0067	0.2721	0.2721
Brugia malayi	Cathepsin L-like precursor	0.0046	0.0866	0.0866
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1
Leishmania major	cathepsin L-like protease	0.0067	0.2721	0.1709
Brugia malayi	Cathepsin L-like precursor	0.0067	0.2721	0.2721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Echinococcus multilocularis	cysteine protease	0.0067	0.2721	0.2721
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Giardia lamblia	Cathepsin B precursor	0.0057	0.1812	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0067	0.2721	0.2031
Echinococcus multilocularis	cysteine protease	0.0067	0.2721	0.2721
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0057	0.1812	0.1812
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.2721	0.2721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Brugia malayi	Cathepsin L-like precursor	0.0067	0.2721	0.2721
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0149	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0067	0.2721	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0117	0.7132	0.7132
Leishmania major	cathepsin L-like protease	0.0067	0.2721	0.1709
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0067	0.2721	0.2721
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0057	0.1812	0.1812
Onchocerca volvulus		0.0067	0.2721	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0096	0.5277	0.5277
Toxoplasma gondii	cathepsin CPL	0.0067	0.2721	1
Plasmodium vivax	vivapain-2	0.0067	0.2721	1
Brugia malayi	cathepsin L-like precursor	0.0046	0.0866	0.0866
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Brugia malayi	Cathepsin L-like precursor	0.0067	0.2721	0.2721
Leishmania major	cathepsin L-like protease	0.0067	0.2721	0.1709
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.7132	0.7132
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1
Echinococcus granulosus	cathepsin l1	0.0067	0.2721	0.2721
Loa Loa (eye worm)	ctsf protein	0.0067	0.2721	0.2031
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0046	0.0866	0.0866
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0067	0.2721	1
Brugia malayi	Cathepsin L-like precursor	0.0046	0.0866	0.0866
Brugia malayi	Papain family cysteine protease containing protein	0.0067	0.2721	0.2721
Leishmania major	cathepsin L-like protease	0.0067	0.2721	0.1709
Onchocerca volvulus		0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Leishmania major	cathepsin L-like protease	0.0117	0.7132	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Giardia lamblia	Cathepsin B precursor	0.0057	0.1812	0.5
Entamoeba histolytica	cysteine protease, putative	0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1
Onchocerca volvulus	Cathepsin F homolog	0.0067	0.2721	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0067	0.2721	0.2721
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0057	0.1812	0.6659
Brugia malayi	Cathepsin L-like precursor	0.0067	0.2721	0.2721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Loa Loa (eye worm)	cysteine protease	0.0067	0.2721	0.2031
Echinococcus multilocularis	cathepsin L cysteine protease	0.0067	0.2721	0.2721
Plasmodium vivax	vivapain-2	0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Leishmania major	cathepsin L-like protease	0.0117	0.7132	1
Onchocerca volvulus		0.0067	0.2721	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Onchocerca volvulus		0.0067	0.2721	1
Giardia lamblia	Cathepsin B precursor	0.0057	0.1812	0.5
Echinococcus granulosus	cathepsin l1	0.0046	0.0866	0.0866
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.7132	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0046	0.0866	0.0866
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.7132	0.7132
Leishmania major	cysteine peptidase A (CPA)	0.0067	0.2721	0.1709
Loa Loa (eye worm)	hypothetical protein	0.0067	0.2721	0.2031
Schistosoma mansoni	cathepsin F (C01 family)	0.0067	0.2721	0.2721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Onchocerca volvulus	Cathepsin L homolog	0.0067	0.2721	1
Loa Loa (eye worm)	cathepsin B	0.0057	0.1812	0.1036
Entamoeba histolytica	cysteine proteinase, putative	0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0067	0.2721	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0067	0.2721	0.2721
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0067	0.2721	1
Brugia malayi	Cathepsin L-like precursor	0.0067	0.2721	0.2721
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0067	0.2721	0.2721
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1
Loa Loa (eye worm)	fibroinase	0.0067	0.2721	0.2031
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0057	0.1812	0.254
Echinococcus multilocularis	cathepsin b	0.0149	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.2721	1
Leishmania major	cathepsin L-like protease	0.0067	0.2721	0.1709
Leishmania major	cathepsin L-like protease	0.0117	0.7132	1
Onchocerca volvulus		0.0067	0.2721	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0067	0.2721	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Cytostatic activity in mouse L1210 cells assessed as inhibition of cell growth after 72 hrs	ChEMBL.	18078757
Activity (functional)	0	Cytostatic activity in human CCRF-CEM cells assessed as inhibition of cell growth after 72 hrs	ChEMBL.	18078757
Activity (functional)	0	Cytostatic activity in human HeLa S3 cells assessed as inhibition of cell growth after 48 hrs by XTT assay	ChEMBL.	18078757
Activity (functional)	0	Cell cycle arrest in human HL60 cells by accumulation at G1 phase after 72 hrs by flow cytometry	ChEMBL.	18078757
Activity (functional)	= 0.87 %	Cell cycle arrest in human HL60 cells by accumulation at S phase at 3 umol/L by flow cytometry relative to control	ChEMBL.	18078757
Activity (functional)	= 0.87 %	Cell cycle arrest in human HL60 cells by accumulation at S phase at 3 umol/L by flow cytometry relative to control	ChEMBL.	18078757
Activity (functional)	= 1.08 %	Cell cycle arrest in human HL60 cells by accumulation at G2/M phase at 3 umol/L by flow cytometry relative to control	ChEMBL.	18078757
Activity (functional)	= 1.08 %	Cell cycle arrest in human HL60 cells by accumulation at G2/M phase at 3 umol/L by flow cytometry relative to control	ChEMBL.	18078757
Activity (functional)	= 1.12 %	Cell cycle arrest in human HL60 cells by accumulation at G1 phase at 3 umol/L by flow cytometry relative to control	ChEMBL.	18078757
Activity (functional)	= 1.12 %	Cell cycle arrest in human HL60 cells by accumulation at G1 phase at 3 umol/L by flow cytometry relative to control	ChEMBL.	18078757
CC50 (functional)	= 21 uM	Cytotoxicity against human Huh7 cells after 3 days by MTT method	ChEMBL.	18078757
EC50 (functional)	= 21 uM	Antiviral activity against Hepatitis C virus 1b after 3 days	ChEMBL.	18078757
IC50 (functional)	= 3.4 uM	Cytostatic activity in human HL60 cells assessed as inhibition of cell growth after 72 hrs by XTT assay	ChEMBL.	18078757
IC50 (functional)	= 3.4 uM	Cytostatic activity in human HL60 cells assessed as inhibition of cell growth after 72 hrs by XTT assay	ChEMBL.	18078757
IC50 (functional)	= 4 uM	Cytostatic activity in human HL60 cells assessed as inhibition of cell growth after 72 hrs	ChEMBL.	18078757
IC50 (functional)	= 4 uM	Cytostatic activity in human HL60 cells assessed as inhibition of cell growth after 72 hrs	ChEMBL.	18078757

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18078757

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: CHEMBL261409

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 513380