TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 413.507 | Formula: C24H31NO5
H donors: 1 H acceptors: 3 LogP: 4.25 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(C(=O)OCC1(CO)OC(=O)/C(=C/c2cccc3c2ccn3C)/C1)CCC
InChi: 1S/C24H31NO5/c1-4-7-17(8-5-2)22(27)29-16-24(15-26)14-19(23(28)30-24)13-18-9-6-10-21-20(18)11-12-25(21)3/h6,9-13,17,26H,4-5,7-8,14-16H2,1-3H3/b19-13+
InChiKey: DDBJOZVQHUZKJJ-CPNJWEJPSA-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	protein kinase C, epsilon	Starlite/ChEMBL	References
Homo sapiens	RAS guanyl releasing protein 1 (calcium and DAG-regulated)	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, alpha	Starlite/ChEMBL	References
Homo sapiens	RAS guanyl releasing protein 3 (calcium and DAG-regulated)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	serine threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus granulosus	protein kinase C gamma type	Get druggable targets OG5_129482	All targets in OG5_129482
Brugia malayi	protein kinase C II.	Get druggable targets OG5_129314	All targets in OG5_129314
Brugia malayi	RasGEF domain containing protein	Get druggable targets OG5_131403	All targets in OG5_131403
Schistosoma japonicum	Protein kinase C alpha type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Protein kinase C epsilon type, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129482	All targets in OG5_129482
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	ko:K06068 novel protein kinase C, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus multilocularis	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus granulosus	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Loa Loa (eye worm)	RasGEF domain-containing protein	Get druggable targets OG5_131403	All targets in OG5_131403
Echinococcus granulosus	Protein kinase C brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Protein kinase C gamma type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Calcium-dependent protein kinase C, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	telomerase reverse transcriptase subunit	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Protein kinase C alpha type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	Protein kinase C, brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Brugia malayi	Protein kinase c protein 2	Get druggable targets OG5_129482	All targets in OG5_129482

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
Entamoeba histolytica	diacylglycerol kinase, putative	0.0033	0.0311	0.1932
Brugia malayi	C1-like domain containing protein	0.0033	0.0322	0.0352
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Echinococcus granulosus	raf serine:threonine protein kinase	0.0033	0.0311	0.1023
Brugia malayi	Pleckstrin Homology Domain	0.0033	0.0311	0.034
Echinococcus multilocularis	N chimaerin	0.0033	0.0311	0.1023
Schistosoma mansoni	protein kinase C mu	0.0033	0.0322	0.1061
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Schistosoma mansoni	diacylglycerol kinase theta	0.0033	0.0311	0.1023
Echinococcus granulosus	unc 13 munc13	0.0036	0.0388	0.1278
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0033	0.0311	0.1023
Echinococcus multilocularis	protein kinase c epsilon type	0.014	0.3039	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0104	0.2128	0.7004
Echinococcus granulosus	Rac GTPase activating protein 1	0.0033	0.0311	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0388	0.0388
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0104	0.2128	0.7004
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0033	0.0322	0.1061
Schistosoma mansoni	protein kinase C	0.0036	0.0388	0.1278
Echinococcus multilocularis	myotubularin protein 13	0.0033	0.0311	0.1023
Schistosoma mansoni	diacylglycerol kinase theta	0.0033	0.0311	0.1023
Brugia malayi	RhoGEF domain containing protein	0.0033	0.0311	0.034
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.0322	0.1061
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0033	0.0322	0.0322
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0036	0.0388	0.1278
Schistosoma mansoni	atypical protein kinase C	0.0053	0.0837	0.2755
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0033	0.0322	0.0352
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.0311	0.1023
Echinococcus granulosus	Diacylglycerol kinase theta	0.0033	0.0311	0.1023
Echinococcus multilocularis	protein kinase c eta type	0.0033	0.0311	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Brugia malayi	protein kinase C3,putative	0.0033	0.0322	0.0352
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0033	0.0322	0.0322
Brugia malayi	RasGEF domain containing protein	0.038	0.9157	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0021	0	0.5
Entamoeba histolytica	diacylglycerol kinase, putative	0.0033	0.0311	0.1932
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Echinococcus multilocularis	protein kinase c iota type	0.0053	0.0837	0.2755
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0033	0.0311	0.0311
Echinococcus granulosus	RNA directed DNA polymerase	0.0048	0.0688	0.2262
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Echinococcus multilocularis	RNA directed DNA polymerase	0.0048	0.0688	0.2262
Brugia malayi	RhoGAP domain containing protein	0.0033	0.0311	0.034
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0104	0.2124	0.699
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0051	0.0776	0.0776
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.2128	0.7004
Onchocerca volvulus		0.0036	0.0388	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Echinococcus granulosus	protein kinase c epsilon type	0.014	0.3039	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0084	0.1609	1
Brugia malayi	diacylglycerol kinase	0.0033	0.0311	0.034
Echinococcus granulosus	myotubularin protein 13	0.0033	0.0311	0.1023
Brugia malayi	protein kinase C II.	0.014	0.3039	0.3319
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0033	0.0311	0.1023
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0033	0.0311	0.1023
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0033	0.0311	0.1023
Loa Loa (eye worm)	raf kinase	0.0033	0.0311	0.0311
Schistosoma mansoni	rac gtpase activating protein	0.0033	0.0311	0.1023
Echinococcus granulosus	N chimaerin	0.0033	0.0311	0.1023
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0033	0.0322	0.1061
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.1525	0.1525
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0071	0.1291	0.4249
Entamoeba histolytica	hypothetical protein	0.0033	0.0311	0.1932
Schistosoma mansoni	unc-13 (munc13)	0.0036	0.0388	0.1278
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0033	0.0322	0.0352
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Schistosoma mansoni	unc-13 (munc13)	0.0036	0.0388	0.1278
Brugia malayi	Protein kinase c protein 2	0.0084	0.1613	0.1762
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0033	0.0311	0.0311
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.014	0.3039	0.3039
Echinococcus granulosus	protein kinase c iota type	0.0053	0.0837	0.2755
Brugia malayi	diacylglycerol kinase	0.0033	0.0311	0.034
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0036	0.0388	0.1278
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0688	0.0688
Schistosoma mansoni	protein kinase C mu	0.0033	0.0311	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0033	0.0311	0.1023
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.0322	0.1061
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0033	0.0311	0.1023
Echinococcus multilocularis	unc 13 (munc13)	0.0036	0.0388	0.1278
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0033	0.0311	0.1023
Brugia malayi	RhoGAP domain containing protein	0.0033	0.0311	0.034
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0048	0.0688	0.2262
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Echinococcus granulosus	serine:threonine protein kinase N2	0.0084	0.1609	0.5296
Echinococcus granulosus	protein kinase C gamma type	0.0071	0.1291	0.4249
Schistosoma mansoni	hypothetical protein	0.0033	0.0311	0.1023
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0033	0.0311	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0311	0.0311
Brugia malayi	Variant SH3 domain containing protein	0.0033	0.0311	0.034
Echinococcus granulosus	protein kinase c eta type	0.0033	0.0311	0.1023
Trichomonas vaginalis	AGC family protein kinase	0.0021	0	0.5
Schistosoma mansoni	vav2	0.0033	0.0311	0.1023
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.2128	0.7004
Schistosoma mansoni	serine/threonine protein kinase	0.014	0.3039	1
Toxoplasma gondii	diacylglycerol kinase, putative	0.0033	0.0311	1
Brugia malayi	Ras association domain family 1 isoform A	0.0033	0.0311	0.034

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Activation of RasGRP3 in human Ramos cells assessed as ERK1/2 phosphorylation at 10000 nM after 30 mins by Western blot analysis	ChEMBL.	24794745
Activity (binding)		Binding affinity to recombinant human GFP-tagged RasGRP3 expressed in human LNCAP cells assessed as induction of protein translocation from plasma membrane to internal membrane at 10000 nM after 2 to 10 mins by confocal microscopic analysis	ChEMBL.	24794745
Activity (binding)		Activation of PKC-delta in HEK293 cells assessed as protein phosphorylation at S299 at 0.1 to 30 uM after 30 mins by Western blot analysis	ChEMBL.	24794745
Activity (binding)		Binding affinity to recombinant human GFP-tagged PKC-delta expressed in human LNCAP cells assessed as induction of protein translocation from plasma membrane to internal membrane at 10000 nM after 2 to 10 mins by confocal microscopic analysis	ChEMBL.	24794745
Activity (binding)		Activation of PKC-delta in human Ramos cells assessed as protein phosphorylation at S299 at 10000 nM after 30 mins by Western blot analysis	ChEMBL.	24794745
Activity (binding)		Activation of RasGRP3 (unknown origin) overexpressed in HEK293 cells assessed as protein phosphorylation at T133 at 0.1 to 30 uM after 30 mins by Western blot analysis	ChEMBL.	24794745
Activity (binding)		Binding affinity to recombinant human YFP-tagged PKC-epsilon expressed in human LNCAP cells assessed as induction of protein translocation from plasma membrane to internal membrane at 10000 nM after 2 to 10 mins by confocal microscopic analysis	ChEMBL.	24794745
Activity (binding)		Activation of PKC-delta in HEK293 cells overexpressing RasGRP3 assessed as protein phosphorylation at S299 at 0.1 to 30 uM after 30 mins by Western blot analysis	ChEMBL.	24794745
Activity (binding)		Activation of RasGRP3 (unknown origin) overexpressed in HEK293 cells assessed as ERK1/2 phosphorylation at 0.1 to 30 uM after 30 mins by Western blot analysis	ChEMBL.	24794745
Activity (binding)		Binding affinity to recombinant human GFP-tagged PKC-alpha expressed in CHOK1 cells assessed as induction of protein translocation from plasma membrane to internal membrane at 10000 nM after 5 to 15 mins by confocal microscopic analysis	ChEMBL.	24794745
Ki (binding)	= 1.55 nM	Displacement of [3H]PDBu from recombinant RasGRP1 C1 domain (unknown origin) after 10 mins by scintillation counting analysis in presence of phosphatidylserine	ChEMBL.	24794745
Ki (binding)	= 1.63 nM	Displacement of [3H]PDBu from recombinant human GFP-tagged RasGRP3 expressed in Escherichia coli BL21 after 5 mins by scintillation counting analysis in presence of phosphatidylserine	ChEMBL.	24794745
Ki (binding)	= 14.6 nM	Displacement of [3H]PDBu from recombinant human PKC-epsilon after 5 mins by scintillation counting analysis in presence of phosphatidylserine	ChEMBL.	24794745
Ki (binding)	= 17.8 nM	Displacement of [3H]PDBu from recombinant human PKC-alpha after 5 mins by scintillation counting analysis in presence of phosphatidylserine	ChEMBL.	24794745

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: CHEMBL3289011

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 1920927