TDR Targets

Basic information

Technical information

TDR Targets ID: 328970
Name: 2,12-dimethyl-7-oxo-2,12-diphenyltridecanedio ic acid
MW: 438.556 | Formula: C27H34O5
H donors: 2 H acceptors: 5 LogP: 5.43 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCCCC(c1ccccc1)(C(=O)O)C)CCCCC(c1ccccc1)(C(=O)O)C
InChi: 1S/C27H34O5/c1-26(24(29)30,21-13-5-3-6-14-21)19-11-9-17-23(28)18-10-12-20-27(2,25(31)32)22-15-7-4-8-16-22/h3-8,13-16H,9-12,17-20H2,1-2H3,(H,29,30)(H,31,32)
InChiKey: LSECJRYGUMVADY-UHFFFAOYSA-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

2,12-dimethyl-7-oxo-2,12-diphenyl-tridecanedioic acid
7-keto-2,12-dimethyl-2,12-diphenyl-brassylic acid
2,12-dimethyl-7-oxo-2,12-di(phenyl)tridecanedioic acid
7-keto-2,12-dimethyl-2,12-di(phenyl)brassylic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0.0604	0.0604
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0383	0.6234	0.6234
Loa Loa (eye worm)	hypothetical protein	0.012	0.1454	0.141
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0062	0.0385	0.5
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0198	0.2866	0.2777
Schistosoma mansoni	immunophilin	0.0062	0.0385	0.0265
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0439	0.725	0.725
Schistosoma mansoni	hypothetical protein	0.0086	0.0836	0.0721
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0198	0.2866	0.258
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.059	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0318	0.5053	0.5053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0349	0.5617	0.5617
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0353	0.568	0.568
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0439	0.725	0.725
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0158	0.2146	0.2146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0439	0.725	0.725
Loa Loa (eye worm)	phosphatidylinositol 3	0.059	1	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1529	0.1485
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.047	0.7813	0.7725
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.059	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.2866	0.2866
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0062	0.0385	0.0385
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0112	0.1297	0.1297
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0604	0.0555
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0112	0.1297	0.1297
Trichomonas vaginalis	PIKK family atypical protein kinase	0.059	1	1
Schistosoma mansoni	immunophilin	0.0062	0.0385	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0231	0.018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0469	0.7804	0.7804
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0279	0.4343	0.4116
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.059	1	1
Schistosoma mansoni	immunophilin	0.0053	0.0231	0.0109
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.059	1	1
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0062	0.0385	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.0836	0.0836
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0198	0.2866	0.258
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.059	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.059	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0124	0.1529	0.1529
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1297	0.1252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.8431	0.8431
Trichomonas vaginalis	fk506-binding protein, putative	0.0062	0.0385	0.0385
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0112	0.1297	0.1252
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.047	0.7813	0.7725
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0086	0.0836	0.0789
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0198	0.2866	0.2829
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0112	0.1297	0.1252
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0836	0.0789
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0319	0.5062	0.5062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0469	0.7804	0.7804
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0396	0.6466	0.6466
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0439	0.725	0.725
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0439	0.725	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0112	0.1297	0.0948
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0112	0.1297	0.0948
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.059	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0319	0.5062	0.5062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0439	0.725	0.725
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0062	0.0385	0.5
Echinococcus granulosus	serine protein kinase ATM	0.0112	0.1297	0.1252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0439	0.725	0.725
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0319	0.5062	0.5062
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0062	0.0385	0.0335
Entamoeba histolytica	protein kinase rad3, putative	0.0112	0.1297	0.0948
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.059	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0439	0.725	0.725
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0062	0.0385	0.0335
Echinococcus multilocularis	fk506 binding protein	0.0062	0.0385	0.0335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0112	0.1297	0.1297
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0112	0.1297	0.0948
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0062	0.0385	0.0265
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0469	0.7804	0.7804
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0062	0.0385	0.0335
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0053	0.0231	0.018
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0112	0.1297	0.1252
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0074	0.0604	0.0228
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0353	0.568	0.568
Brugia malayi	FAT domain containing protein	0.0086	0.0836	0.0789
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0318	0.5053	0.5053
Giardia lamblia	GTOR	0.059	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0319	0.5062	0.5062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0469	0.7804	0.7804
Trypanosoma cruzi	target of rapamycin kinase 3	0.047	0.7813	0.7725
Trichomonas vaginalis	immunophilin, putative	0.0062	0.0385	0.0385
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0062	0.0385	0.0335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0349	0.5617	0.5617
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.2866	0.2829
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0198	0.2866	0.2829
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0062	0.0385	0.0385
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0062	0.0385	0.0335
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0112	0.1297	0.0948
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0318	0.5053	0.5053
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0112	0.1297	0.1188
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.2866	0.2866
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0353	0.568	0.568
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0198	0.2866	0.258
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0198	0.2866	0.258
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.059	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.059	1	1
Entamoeba histolytica	hypothetical protein	0.0112	0.1297	0.0948
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0245	0.3725	0.3473
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0062	0.0385	0.5
Loa Loa (eye worm)	FKBP5 protein	0.0062	0.0385	0.0335
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.059	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0124	0.1529	0.039
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0086	0.0836	0.0789
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0112	0.1297	0.1252
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0198	0.2866	0.258
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0053	0.0231	0.018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.2866	0.2866
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0198	0.2866	0.258
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0604	0.0604
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0469	0.7804	0.7804
Echinococcus multilocularis	serine protein kinase ATM	0.0112	0.1297	0.1252
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0062	0.0385	0.0335
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0198	0.2866	0.2829
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.059	1	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0112	0.1297	0.1188
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.059	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.2866	0.2866
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.2866	0.2866

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (functional)	= -36 %	Percentage change of triglycerides in obese female zucker rats after 1 week of pre-treatment at a dose of 100 mg/kg/day	ChEMBL.	15537362
Change (functional)	= -8 %	Percentage change of triglycerides in obese female zucker rats after 2 weeks of pre-treatment at a dose of 100 mg/kg/day	ChEMBL.	15537362
Change (functional)	= 36 %	Percentage change of non-HDL cholesterol levels in obese female zucker rats after 1 week of pre-treatment at a dose of 100 mg/kg/day	ChEMBL.	15537362
Change (functional)	= 43 %	Percentage change of HDL cholesterol levels in obese female zucker rats after 1 week of pre-treatment at a dose of 100 mg/kg/day	ChEMBL.	15537362
Change (functional)	= 45 %	Percentage change of HDL cholesterol levels in obese female zucker rats after 2 weeks of pre-treatment at a dose of 100 mg/kg/day	ChEMBL.	15537362
Change (functional)	= 79 %	Percentage change of non-HDL cholesterol levels in obese female zucker rats after 2 weeks of pre-treatment at a dose of 100 mg/kg/day	ChEMBL.	15537362
Inhibition (functional)	< 50 %	Concentration required for inhibition of lipid synthesis in primary cultures of rat hepatocytes at 300 uM; not active	ChEMBL.	15537362

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: CHEMBL362709
PubChem: 10203522

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 328970