TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 551.657 | Formula: C32H34FN7O
H donors: 1 H acceptors: 4 LogP: 5.48 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc(cc1)c1nc2n(c1c1ccnc(n1)N[C@H](c1ccccc1)C)ccc(c2)CN([C@H](C(=O)N(C)C)C)C
InChi: 1S/C32H34FN7O/c1-21(24-9-7-6-8-10-24)35-32-34-17-15-27(36-32)30-29(25-11-13-26(33)14-12-25)37-28-19-23(16-18-40(28)30)20-39(5)22(2)31(41)38(3)4/h6-19,21-22H,20H2,1-5H3,(H,34,35,36)/t21-,22-/m0/s1
InChiKey: QTRBCEDLRVZPSR-VXKWHMMOSA-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
Eimeria tenella	cGMP-dependent protein kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	cGMP dependent protein kinase 1	Get druggable targets OG5_127599	All targets in OG5_127599
Cryptosporidium hominis	cGMP-dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase 2, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Plasmodium yoelii	cGMP-dependent protein kinase-related	Get druggable targets OG5_127599	All targets in OG5_127599
Babesia bovis	cGMP dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Plasmodium knowlesi	cGMP-dependent protein kinase, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Plasmodium falciparum	cGMP-dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Neospora caninum	AGC kinase TgPKG1, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	ko:K07376 protein kinase, cGMP-dependent, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	Get druggable targets OG5_127599	All targets in OG5_127599
Cryptosporidium parvum	cyclic nucleotide (cGMP)-dependent protein kinase with 3 cNMP binding domains and a Ser/Thr kinase domain	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus granulosus	cGMP dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus multilocularis	cGMP dependent protein kinase 1	Get druggable targets OG5_127599	All targets in OG5_127599
Brugia malayi	Egg laying defective protein 4	Get druggable targets OG5_127599	All targets in OG5_127599
Plasmodium berghei	cGMP-dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Loa Loa (eye worm)	AGC/PKG protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase, isozyme 1, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase, isozyme 1, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Theileria parva	cGMP-dependent protein kinase, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus granulosus	cGMP dependent protein kinase 1	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase, isozyme 1, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	ko:K07376 protein kinase, cGMP-dependent, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus granulosus	cGMP dependent protein kinase 1	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase, isozyme 2 forms cD4/T1/T3A/T3B, putative	Get druggable targets OG5_127599	All targets in OG5_127599

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
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0055	0.8527	0.8527
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0029	0.0913	0.0913
Echinococcus multilocularis	expressed conserved protein	0.006	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0055	0.8527	0.8527
Brugia malayi	nuclear hormone receptor	0.0055	0.8527	0.8527
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0055	0.8527	0.8527
Loa Loa (eye worm)	hypothetical protein	0.0055	0.8527	0.8527
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0055	0.8527	0.8527
Brugia malayi	hypothetical protein	0.0029	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0913	0.0913
Brugia malayi	hypothetical protein	0.0029	0.0913	0.0913
Schistosoma mansoni	retinoic acid receptor RXR	0.0055	0.8527	0.8527
Loa Loa (eye worm)	hypothetical protein	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0055	0.8527	0.8527
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0055	0.8527	0.8527
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0029	0.0913	0.0913
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0055	0.8527	0.8527
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0029	0.0913	0.0913
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.006	1	1
Loa Loa (eye worm)	AGC/PKG protein kinase	0.006	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0055	0.8527	0.8527
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0055	0.8527	0.8527
Loa Loa (eye worm)	hypothetical protein	0.0055	0.8527	0.8527
Brugia malayi	ecdysteroid receptor	0.0055	0.8527	0.8527
Onchocerca volvulus		0.0055	0.8527	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0029	0.0913	0.0913
Brugia malayi	Nuclear hormone receptor-like 1	0.0029	0.0913	0.0913
Plasmodium falciparum	cGMP-dependent protein kinase	0.006	1	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor-like 1	0.0055	0.8527	0.8527
Loa Loa (eye worm)	hypothetical protein	0.0055	0.8527	0.8527
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0055	0.8527	0.8527
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0055	0.8527	0.8527
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0055	0.8527	0.8527
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0055	0.8527	0.8527
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0029	0.0913	0.0913
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0055	0.8527	0.8527
Onchocerca volvulus	Protein ultraspiracle homolog	0.0055	0.8527	1
Brugia malayi	nuclear receptor RXR	0.0029	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0913	0.0913
Brugia malayi	Steroid receptor seven-up type 2	0.0055	0.8527	0.8527
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0055	0.8527	0.8527
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0055	0.8527	0.8527
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0055	0.8527	0.8527
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor-like 1	0.0029	0.0913	0.0913
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0055	0.8527	0.8527
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0055	0.8527	0.8527
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0055	0.8527	0.8527
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0055	0.8527	0.8527
Echinococcus granulosus	cGMP dependent protein kinase 1	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.8527	0.8527
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0055	0.8527	0.8527
Echinococcus granulosus	cGMP dependent protein kinase	0.006	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0055	0.8527	0.8527
Schistosoma mansoni	serine/threonine protein kinase	0.006	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0055	0.8527	0.8527
Brugia malayi	steroid hormone receptor	0.0055	0.8527	0.8527
Schistosoma mansoni	thyroid hormone receptor	0.0055	0.8527	0.8527
Schistosoma mansoni	serine/threonine protein kinase	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0913	0.0913
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0055	0.8527	0.8527
Loa Loa (eye worm)	hypothetical protein	0.0055	0.8527	0.8527
Loa Loa (eye worm)	hypothetical protein	0.0055	0.8527	0.8527
Schistosoma mansoni	coup transcription factor	0.0055	0.8527	0.8527
Echinococcus granulosus	FTZ F1 alpha	0.0055	0.8527	0.8527
Loa Loa (eye worm)	hypothetical protein	0.0055	0.8527	0.8527
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0913	0.0913
Schistosoma mansoni	thyroid hormone receptor	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0055	0.8527	0.8527
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0055	0.8527	0.8527
Brugia malayi	nuclear receptor NHR-88	0.0055	0.8527	0.8527
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0055	0.8527	0.8527
Schistosoma mansoni	RAR-like nuclear receptor	0.0055	0.8527	0.8527
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.006	1	1
Echinococcus granulosus	cGMP dependent protein kinase 1	0.006	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0055	0.8527	0.8527
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0055	0.8527	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0055	0.8527	0.8527
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.006	1	0.5
Mycobacterium ulcerans	hypothetical protein	0.0059	0.9891	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0055	0.8527	0.8527
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0055	0.8527	0.8527
Echinococcus granulosus	ecdysone induced protein 78C	0.0055	0.8527	0.8527
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0055	0.8527	0.8527
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0055	0.8527	0.8527
Brugia malayi	photoreceptor-specific nuclear receptor	0.0055	0.8527	0.8527
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0055	0.8527	0.8527
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0055	0.8527	0.8527
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0055	0.8527	0.8527
Onchocerca volvulus	Bile acid receptor homolog	0.0055	0.8527	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0055	0.8527	0.8527

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 50 %	Anticoccidal activity against Eimeria tenella infected Chick assessed as reduction in oocyst production at 25ppm after 7 days	ChEMBL.	17475489
Activity (functional)	= 50 %	Anticoccidal activity against Eimeria acervulina infected Chick assessed as reduction in oocyst production at 25 ppm after 7 days	ChEMBL.	17475489
IC50 (binding)	= 0.26 nM	Inhibition of Et-PKG	ChEMBL.	17475489
IC50 (binding)	= 0.26 nM	Inhibition of Et-PKG	ChEMBL.	17475489

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: CHEMBL392374

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 441750