TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.512 | Formula: C23H33NO5
H donors: 1 H acceptors: 3 LogP: 4.3 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC(C(=O)OCC1(CO)OC(=O)/C(=C/c2ccc(cc2)N(C)C)/C1)CC
InChi: 1S/C23H33NO5/c1-5-7-8-18(6-2)21(26)28-16-23(15-25)14-19(22(27)29-23)13-17-9-11-20(12-10-17)24(3)4/h9-13,18,25H,5-8,14-16H2,1-4H3/b19-13+
InChiKey: MLAWLJSNDKWVAB-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
Mus musculus	protein kinase C, alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Protein kinase C alpha type, putative	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
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus multilocularis	telomerase reverse transcriptase subunit	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
Schistosoma mansoni	serine/threonine protein kinase	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
Echinococcus granulosus	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	Protein kinase C brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	protein kinase C gamma type	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma mansoni	serine/threonine protein kinase	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	Protein kinase C, brain isozyme	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
Echinococcus multilocularis	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	serine threonine protein kinase	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
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	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

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
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1055	0.5459	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0136	0.0136
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0077	0.0065
Brugia malayi	hypothetical protein	0.0027	0.0077	0.0049
Entamoeba histolytica	hypothetical protein	0.0038	0.0136	1
Brugia malayi	thymidylate synthase	0.0221	0.1097	0.1072
Echinococcus granulosus	protein kinase C gamma type	0.0059	0.0249	0.0249
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0049	0.0196	0.0159
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0077	0.0065
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1055	0.5459	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0077	0.0065
Brugia malayi	hypothetical protein	0.0038	0.0136	0.0109
Plasmodium vivax	basic transcription factor 3b, putative	0.0034	0.0116	0.0139
Trypanosoma brucei	transcription factor BTF3, putative	0.0034	0.0116	0.0139
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0041	0.0004
Echinococcus multilocularis	RNA directed DNA polymerase	0.0048	0.0187	0.0187
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0077	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0077	0.0039
Echinococcus multilocularis	serine threonine protein kinase	0.0059	0.0249	0.0249
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0041	0.5
Echinococcus multilocularis	thymidylate synthase	0.0221	0.1097	0.1097
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0077	0.0065
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.0116	0.0139
Loa Loa (eye worm)	dihydrofolate reductase	0.1922	1	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0221	0.1097	0.106
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0077	0.0065
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0077	0.0065
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1922	1	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0067	0.0287	0.0287
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1055	0.5459	1
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0116	0.1677
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0225	0.0188
Schistosoma mansoni	transcription factor btf3	0.0034	0.0116	0.0116
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0041	0.0041
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1055	0.5459	1
Mycobacterium tuberculosis	Hypothetical protein	0.0105	0.0489	0.045
Entamoeba histolytica	hypothetical protein	0.0034	0.0116	0.7928
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0041	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.0136	0.0136
Echinococcus multilocularis	transcription factor btf3	0.0034	0.0116	0.0116
Echinococcus granulosus	transcription factor btf3	0.0034	0.0116	0.0116
Entamoeba histolytica	hypothetical protein	0.0038	0.0136	1
Schistosoma mansoni	ap endonuclease	0.002	0.0041	0.0041
Entamoeba histolytica	hypothetical protein	0.0038	0.0136	1
Chlamydia trachomatis	dihydrofolate reductase	0.1922	1	0.5
Echinococcus granulosus	protein kinase c iota type	0.0018	0.003	0.003
Schistosoma mansoni	serine/threonine protein kinase	0.0067	0.0287	0.0287
Entamoeba histolytica	transcription factor BTF3, putative	0.0034	0.0116	0.7928
Schistosoma mansoni	ap endonuclease	0.002	0.0041	0.0041
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.0116	0.0139
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0048	0.0187	0.0187
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0136	0.0136
Mycobacterium ulcerans	thymidylate synthase	0.0221	0.1097	0.106
Echinococcus granulosus	dihydrofolate reductase	0.1922	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1055	0.5459	1
Schistosoma mansoni	atypical protein kinase C	0.0018	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0187	0.015
Brugia malayi	protein kinase C II.	0.0019	0.0038	0.001
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0136	0.0136
Plasmodium falciparum	basic transcription factor 3b, putative	0.0034	0.0116	0.0139
Echinococcus granulosus	protein kinase c epsilon type	0.0019	0.0038	0.0038
Echinococcus multilocularis	dihydrofolate reductase	0.1922	1	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0019	0.0038	0.0038
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0116	0.1677
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1922	1	1
Brugia malayi	Dihydrofolate reductase	0.1922	1	1
Brugia malayi	hypothetical protein	0.0105	0.0489	0.0463
Loa Loa (eye worm)	thymidylate synthase	0.0221	0.1097	0.1063
Toxoplasma gondii	NAC domain-containing protein	0.0034	0.0116	0.0139
Echinococcus granulosus	Protein kinase C brain isozyme	0.0067	0.0287	0.0287
Schistosoma mansoni	dihydrofolate reductase	0.1922	1	1
Leishmania major	basic transcription factor 3a, putative	0.0034	0.0116	0.0139
Leishmania major	hypothetical protein, conserved	0.0027	0.0077	0.0065
Echinococcus multilocularis	protein kinase c iota type	0.0018	0.003	0.003
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0105	0.0489	0.0826
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0116	0.1677
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0221	0.1097	0.1097
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0038	0.0038
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1922	1	1
Echinococcus granulosus	RNA directed DNA polymerase	0.0048	0.0187	0.0187
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0041	0.0014
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1055	0.5459	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0136	1
Onchocerca volvulus		0.0221	0.1097	0.5
Brugia malayi	Protein kinase c protein 2	0.0057	0.0234	0.0207
Trichomonas vaginalis	conserved hypothetical protein	0.0105	0.0489	1
Schistosoma mansoni	serine/threonine protein kinase	0.0067	0.0287	0.0287
Brugia malayi	beta-NAC-like protein	0.0034	0.0116	0.0089
Echinococcus granulosus	thymidylate synthase	0.0221	0.1097	0.1097
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0041	0.5
Loa Loa (eye worm)	ICD-1 protein	0.0034	0.0116	0.0079
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0041	0.0041

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 12.9 nM	Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting	ChEMBL.	18698758
Ki (binding)	= 96 nM	Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting	ChEMBL.	18698758

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: CHEMBL510555

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 1006600