TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 249.244 | Formula: C11H12FN5O
H donors: 2 H acceptors: 4 LogP: -0.18 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1C[C@H](C=C1F)n1cnc2c1ncnc2N
InChi: 1S/C11H12FN5O/c12-8-2-7(1-6(8)3-18)17-5-16-9-10(13)14-4-15-11(9)17/h2,4-7,18H,1,3H2,(H2,13,14,15)/t6-,7+/m0/s1
InChiKey: VCYFRVYLPOYTDT-NKWVEPMBSA-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	serine/threonine protein kinase	0.0051	0.0356	0.0347
Echinococcus multilocularis	Xaa Pro aminopeptidase 3	0.0082	0.0845	0.0836
Brugia malayi	metallopeptidase family M24 containing protein	0.0082	0.0845	0.0836
Plasmodium falciparum	methionine aminopeptidase 2	0.0662	1	1
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0082	0.0845	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0082	0.0845	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0662	1	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0051	0.0356	0.0347
Trypanosoma brucei	methionine aminopeptidase, putative	0.0082	0.0845	0.0836
Schistosoma mansoni	chromatin-specific transcription elongation factor 140 kDa subunit (M24 family)	0.0082	0.0845	0.0836
Toxoplasma gondii	proliferation-associated protein 2G4, putative	0.0082	0.0845	0.0836
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Toxoplasma gondii	methionine aminopeptidase	0.0082	0.0845	0.0836
Echinococcus granulosus	serine:threonine protein kinase N2	0.0068	0.0624	0.0614
Echinococcus multilocularis	Proliferation associated protein 2G4	0.0082	0.0845	0.0836
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Onchocerca volvulus		0.027	0.3812	0.3241
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0082	0.0845	0.0836
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0662	1	1
Echinococcus multilocularis	protein kinase c iota type	0.005	0.0337	0.0327
Leishmania major	methionine aminopeptidase 2, putative	0.0662	1	1
Echinococcus multilocularis	methionine aminopeptidase, type I	0.0082	0.0845	0.0836
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Toxoplasma gondii	creatinase domain-containing protein	0.0082	0.0845	0.0836
Mycobacterium leprae	Probable cytoplasmic peptidase PepQ	0.0082	0.0845	0.5
Toxoplasma gondii	transcriptional elongation factor FACT140	0.0082	0.0845	0.0836
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0082	0.0845	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0845	0.0836
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0082	0.0845	0.0836
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0051	0.0356	0.0347
Schistosoma mansoni	aminopeptidase P1 (M24 family)	0.0082	0.0845	0.0836
Echinococcus granulosus	xaa Pro dipeptidase	0.0082	0.0845	0.0836
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	0.0662	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0845	0.0836
Echinococcus granulosus	FACT complex subunit SPT16	0.0082	0.0845	0.0836
Echinococcus granulosus	Proliferation associated protein 2G4	0.0082	0.0845	0.0836
Echinococcus multilocularis	methionyl aminopeptidase 2	0.0662	1	1
Treponema pallidum	aminopeptidase P	0.0082	0.0845	0.5
Mycobacterium tuberculosis	Probable cytoplasmic peptidase PepQ	0.0082	0.0845	0.5
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0082	0.0845	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0662	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0082	0.0845	0.0836
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0662	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0082	0.0845	0.0836
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.0662	1	1
Schistosoma mansoni	peptidase	0.0082	0.0845	0.0836
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.0356	0.0347
Trypanosoma brucei	Metallopeptidase family M24, putative	0.0082	0.0845	0.0836
Brugia malayi	Methionine aminopeptidase protein type I	0.0082	0.0845	0.0836
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0097	0.1076	0.1067
Brugia malayi	protein kinase C II.	0.0119	0.1422	0.1414
Mycobacterium ulcerans	dipeptidase	0.0082	0.0845	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0031	0.0029	0.0019
Brugia malayi	metallopeptidase family M24 containing protein	0.0082	0.0845	0.0836
Brugia malayi	DNA-binding protein, 42 kDa containing protein	0.0082	0.0845	0.0836
Mycobacterium ulcerans	cytoplasmic peptidase PepQ	0.0082	0.0845	0.5
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.0082	0.0845	0.0836
Mycobacterium ulcerans	aminopeptidase	0.0082	0.0845	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0662	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Chlamydia trachomatis	methionine aminopeptidase	0.0082	0.0845	0.5
Echinococcus multilocularis	xaa pro aminopeptidase	0.0082	0.0845	0.0836
Trypanosoma brucei	Facilitates chromatin transcription complex subunit spt16	0.0082	0.0845	0.0836
Echinococcus granulosus	xaa pro aminopeptidase	0.0082	0.0845	0.0836
Trypanosoma brucei	Xaa-Pro aminopeptidase, putative	0.0082	0.0845	0.0836
Echinococcus multilocularis	serine threonine protein kinase	0.0031	0.0029	0.0019
Loa Loa (eye worm)	metallopeptidase family M24 containing protein	0.0082	0.0845	0.0836
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0068	0.0624	0.0614
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Echinococcus granulosus	methionine aminopeptidase type I	0.0082	0.0845	0.0836
Loa Loa (eye worm)	hypothetical protein	0.027	0.3812	0.3806
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Chlamydia trachomatis	aminopeptidase P	0.0082	0.0845	0.5
Echinococcus granulosus	xaa Pro dipeptidase	0.0082	0.0845	0.0836
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0662	1	1
Echinococcus multilocularis	xaa Pro dipeptidase	0.0082	0.0845	0.0836
Toxoplasma gondii	methionine aminopeptidase 2, putative	0.0662	1	1
Toxoplasma gondii	methionine aminopeptidase, type i, putative	0.0082	0.0845	0.0836
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Loa Loa (eye worm)	initiation factor 2-associated protein	0.0662	1	1
Schistosoma mansoni	atypical protein kinase C	0.005	0.0337	0.0327
Echinococcus multilocularis	FACT complex subunit SPT16	0.0082	0.0845	0.0836
Trypanosoma brucei	methionine aminopeptidase 2, putative	0.0662	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0119	0.1422	0.1414
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Echinococcus granulosus	methionyl aminopeptidase 2	0.0662	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Trypanosoma brucei	metallo- peptidase, Clan MG, Family M24	0.0082	0.0845	0.0836
Echinococcus granulosus	Xaa Pro aminopeptidase 3	0.0082	0.0845	0.0836
Loa Loa (eye worm)	hypothetical protein	0.027	0.3812	0.3806
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0845	0.0836
Loa Loa (eye worm)	hypothetical protein	0.027	0.3812	0.3806
Entamoeba histolytica	hypothetical protein, conserved	0.0082	0.0845	0.0836
Treponema pallidum	methionine aminopeptidase (map)	0.0082	0.0845	0.5
Plasmodium vivax	methionine aminopeptidase 2, putative	0.0662	1	1
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0082	0.0845	0.0836
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0082	0.0845	0.0836
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0291	0.4139	0.4133
Mycobacterium ulcerans	methionine aminopeptidase	0.0082	0.0845	0.5
Mycobacterium ulcerans	dipeptidase PepE	0.0082	0.0845	0.5
Wolbachia endosymbiont of Brugia malayi	Xaa-Pro aminopeptidase	0.0082	0.0845	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0119	0.1422	0.1414
Toxoplasma gondii	methionine aminopeptidase	0.0082	0.0845	0.0836
Toxoplasma gondii	peptidase D, putative	0.0082	0.0845	0.0836
Entamoeba histolytica	Xaa-Pro dipeptidase, putative	0.0082	0.0845	0.0836
Echinococcus multilocularis	protein kinase c epsilon type	0.0119	0.1422	0.1414
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0082	0.0845	0.5
Entamoeba histolytica	methionine aminopeptidase, putative	0.0662	1	1
Trypanosoma brucei	methionine aminopeptidase, type I, putative	0.0082	0.0845	0.0836
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0082	0.0845	0.0836
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0082	0.0845	0.0845
Echinococcus granulosus	methionyl aminopeptidase 1 M24 family	0.0082	0.0845	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0299	0.4274	0.4269
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0082	0.0845	0.0836
Trichomonas vaginalis	AGC family protein kinase	0.0029	0.001	0.001
Entamoeba histolytica	peptidase, putative	0.0082	0.0845	0.0836
Entamoeba histolytica	aminopeptidase, putative	0.0082	0.0845	0.0836
Echinococcus granulosus	protein kinase c iota type	0.005	0.0337	0.0327
Schistosoma mansoni	Xaa-Pro dipeptidase (M24 family)	0.0082	0.0845	0.0836
Echinococcus multilocularis	xaa Pro dipeptidase	0.0082	0.0845	0.0836
Wolbachia endosymbiont of Brugia malayi	methionine aminopeptidase	0.0082	0.0845	0.5
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0082	0.0845	0.5
Mycobacterium tuberculosis	Dipeptidase PepE	0.0082	0.0845	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0662	1	1
Giardia lamblia	Methionine aminopeptidase	0.0662	1	1
Brugia malayi	metallopeptidase family M24 containing protein	0.0082	0.0845	0.0836
Loa Loa (eye worm)	DNA-binding protein	0.0082	0.0845	0.0836
Echinococcus granulosus	protein kinase c epsilon type	0.0119	0.1422	0.1414

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	> 100 uM	Cytotoxicity against African green monkey CEM cells	ChEMBL.	17373782
Activity (ADMET)	> 100 uM	Cytotoxicity against African green monkey Vero cells	ChEMBL.	17373782
Activity (ADMET)	> 100 uM	Cytotoxicity against human PBMC	ChEMBL.	17373782
Activity (ADMET)	> 100 uM	Cytotoxicity against African green monkey CEM cells	ChEMBL.	17373782
Activity (ADMET)	> 100 uM	Cytotoxicity against human PBMC	ChEMBL.	17373782
EC50 (functional)	= 14.8 uM	Antiviral activity against HIV1 LAV1 in human PBM cells by RT assay	ChEMBL.	17373782
EC90 (functional)	= 40.6 uM	Antiviral activity against HIV1 LAV1 in human PBM cells by RT assay	ChEMBL.	17373782

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: CHEMBL375654

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 416301