TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.472 | Formula: C21H26F3N7O2
H donors: 2 H acceptors: 3 LogP: 1.15 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COCCCN1CCN(CC1)c1ccc(cn1)Cn1c(=O)[nH]c2c1cc(nc2N)C(F)(F)F
InChi: 1S/C21H26F3N7O2/c1-33-10-2-5-29-6-8-30(9-7-29)17-4-3-14(12-26-17)13-31-15-11-16(21(22,23)24)27-19(25)18(15)28-20(31)32/h3-4,11-12H,2,5-10,13H2,1H3,(H2,25,27)(H,28,32)
InChiKey: GSXZJZKGQYJCCD-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	toll-like receptor 7	Starlite/ChEMBL	References

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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.3581	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.3581	0.409
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.9799	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.3581	0.283
Onchocerca volvulus		0.0035	0.1054	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.1054	0.0013
Mycobacterium ulcerans	hypothetical protein	0.0035	0.1054	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.3581	0.409
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1054	0.0009
Entamoeba histolytica	hypothetical protein	0.0035	0.1046	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.3581	0.409
Schistosoma mansoni	hypothetical protein	0.017	0.7243	0.692
Entamoeba histolytica	hypothetical protein	0.0035	0.1046	0.5
Brugia malayi	beta-lactamase family protein	0.0035	0.1054	0.0031
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.023	1	0.5
Mycobacterium leprae	Probable lipase LipE	0.0035	0.1054	0.5
Onchocerca volvulus		0.0035	0.1054	1
Brugia malayi	beta-lactamase family protein	0.0035	0.1054	0.0031
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.3581	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.1054	0.0031
Mycobacterium ulcerans	lipase LipD	0.0035	0.1054	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1054	0.5
Echinococcus multilocularis	geminin	0.017	0.7243	1
Echinococcus granulosus	geminin	0.017	0.7243	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.023	1	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.1054	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.1054	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.023	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.3581	0.409
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.023	1	1
Brugia malayi	beta-lactamase	0.0035	0.1054	0.0031
Onchocerca volvulus		0.0035	0.1054	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.023	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.023	1	1
Entamoeba histolytica	hypothetical protein	0.0035	0.1046	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1054	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.1054	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1054	0.0009
Mycobacterium ulcerans	beta-lactamase	0.0035	0.1054	0.5
Toxoplasma gondii	cathepsin CPC1	0.023	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.1054	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.1054	0.0013
Leishmania major	hypothetical protein, conserved	0.0035	0.1054	0.5
Toxoplasma gondii	preprocathepsin c precursor, putative	0.023	1	1
Entamoeba histolytica	hypothetical protein	0.0035	0.1046	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.3581	0.283
Schistosoma mansoni	hypothetical protein	0.017	0.7243	0.692
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.3581	0.283

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 2.7 nM	Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production	ChEMBL.	21885277

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: CHEMBL1836879

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 1136569