TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 549.698 | Formula: C32H41F2N5O
H donors: 0 H acceptors: 2 LogP: 6.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: C[C@@H](Cc1ccc2n(c1)cc(n2)C)CN1C[C@@H]2CCCC[C@@H]2[C@@H](C1)C(=O)N1CCN(CC1)c1ccc(c(c1)F)F
InChi: 1S/C32H41F2N5O/c1-22(15-24-7-10-31-35-23(2)18-39(31)19-24)17-36-20-25-5-3-4-6-27(25)28(21-36)32(40)38-13-11-37(12-14-38)26-8-9-29(33)30(34)16-26/h7-10,16,18-19,22,25,27-28H,3-6,11-15,17,20-21H2,1-2H3/t22-,25-,27-,28+/m0/s1
InChiKey: JDSZHODNCMSGLL-LBDANMEMSA-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	somatostatin receptor 3	Starlite/ChEMBL	References
Homo sapiens	somatostatin receptor 1	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	somatostatin receptor 1	391 aa	368 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Entamoeba histolytica	protein kinase, putative	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Schistosoma mansoni	serine/threonine protein kinase	0.0028	0	0.5
Trichomonas vaginalis	serine/threonine-protein kinase, putative	0.0041	0.3144	0.3144
Echinococcus granulosus	serine:threonine protein kinase N2	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	serine/threonine-protein kinase ypk, putative	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	3-phosphoinositide dependent protein kinase-1, putative	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Schistosoma mansoni	serine/threonine protein kinase	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Schistosoma mansoni	serine/threonine protein kinase	0.0028	0	0.5
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Schistosoma mansoni	serine/threonine protein kinase	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0028	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0028	0	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0028	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0028	0	0.5
Toxoplasma gondii	AGC kinase	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Echinococcus granulosus	protein kinase c iota type	0.0028	0	0.5
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Schistosoma mansoni	serine/threonine kinase	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Entamoeba histolytica	protein kinase, putative	0.0028	0	0.5
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0069	1	1
Echinococcus granulosus	NDR protein kinase	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Schistosoma mansoni	atypical protein kinase C	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0028	0	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0028	0	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Echinococcus multilocularis	protein kinase c iota type	0.0028	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0069	1	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0028	0	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0028	0	0.5
Trichomonas vaginalis	ribosomal protein S6 kinase, 90kD, polypeptide, putative	0.0041	0.3144	0.3144
Schistosoma mansoni	serine/threonine protein kinase	0.0028	0	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Echinococcus granulosus	Protein kinase C brain isozyme	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0068	0.9849	0.9849
Echinococcus multilocularis	protein kinase c epsilon type	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	cAMP-dependent protein kinase catalytic subunit, putative	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Entamoeba histolytica	protein kinase, putative	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0028	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.3144	0.3144

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 6.97	Binding affinity to human SST3 receptor	ChEMBL.	20137944
Kd (binding)	= 7.4	Binding affinity to human SST1 receptor	ChEMBL.	20137944

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: CHEMBL1076627

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 934074