TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 512.591 | Formula: C29H36O8
H donors: 3 H acceptors: 5 LogP: 2.39 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1c(OC)cccc1OC)C(=C3)C)C2=O)C
InChi: 1S/C29H36O8/c1-14-12-28-15(2)10-18-22(27(18,3)4)17(24(28)32)11-16(13-30)23(31)29(28,34)25(14)37-26(33)21-19(35-5)8-7-9-20(21)36-6/h7-9,11-12,15,17-18,22-23,25,30-31,34H,10,13H2,1-6H3/t15-,17+,18-,22+,23-,25+,28+,29+/m1/s1
InChiKey: BFPFVFJWLHDJMC-MMEUTXSDSA-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, delta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Onchocerca volvulus		Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502

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)	hypothetical protein	0.018	0.1912	0.1912
Entamoeba histolytica	protein kinase, putative	0.0013	0	0.5
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0338	0.3732	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.0105	0.0105
Entamoeba histolytica	protein kinase, putative	0.0013	0	0.5
Chlamydia trachomatis	dihydrofolate reductase	0.0884	1	0.5
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0884	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1764	0.1764
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Brugia malayi	Dihydrofolate reductase	0.0884	1	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0022	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1764	0.1764
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0022	0.0105	0.0105
Echinococcus granulosus	protein kinase c epsilon type	0.0022	0.0105	0.0105
Entamoeba histolytica	protein kinase, putative	0.0013	0	0.5
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0884	1	0.5
Onchocerca volvulus		0.0167	0.1764	0.5
Entamoeba histolytica	protein kinase, putative	0.0013	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.0105	0.0105
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0338	0.3732	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0022	0.0105	0.0105
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0338	0.3732	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0022	0.0105	0.0105
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Echinococcus multilocularis	dihydrofolate reductase	0.0884	1	1
Echinococcus granulosus	protein kinase c iota type	0.0022	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1869	0.1869
Schistosoma mansoni	atypical protein kinase C	0.0022	0.0105	0.0105
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0022	0.0105	0.0105
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0338	0.3732	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1764	0.1764
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0884	1	0.5
Brugia malayi	protein kinase C II.	0.0022	0.0105	0.0105
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.0022	0.0105	0.0105
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0338	0.3732	0.5
Echinococcus granulosus	dihydrofolate reductase	0.0884	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0013	0	0.5
Loa Loa (eye worm)	dihydrofolate reductase	0.0884	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0338	0.3732	1
Schistosoma mansoni	dihydrofolate reductase	0.0884	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 156 nM	Activation of PKCdelta (unknown origin) after 40 mins	ChEMBL.	24332494
LC50 (functional)	= 400 uM	Induction of necrosis in human HeLa cells assessed as remaining metabolic activity after 30 mins by resazurin dye-based assay	ChEMBL.	24332494

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: CHEMBL3105103

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 1816824