TDR Targets

Basic information

Technical information

TDR Targets ID: 502032
Name: 9-((1E,3E)-4-Carboxypenta-1,3-dienyl)(7S,1R,8 R)-7-acetyloxy-9-methyl-10-oxa-11-oxotricyclo [6.3.2.0<1,7>]tridec-3-ene-4-carboxylic acid
MW: 418.437 | Formula: C22H26O8
H donors: 2 H acceptors: 6 LogP: 2.02 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)O[C@@]12CCC(=CC[C@@]32CC[C@H]1[C@@](C)(/C=C/C=C(/C(=O)O)\C)OC3=O)C(=O)O
InChi: 1S/C22H26O8/c1-13(17(24)25)5-4-9-20(3)16-8-11-21(19(28)30-20)10-6-15(18(26)27)7-12-22(16,21)29-14(2)23/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,24,25)(H,26,27)/b9-4+,13-5+/t16-,20+,21+,22-/m0/s1
InChiKey: ZPSQWDVEMDWXPJ-HPHAYBORSA-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

AIDS-106911
AIDS106911

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
Echinococcus multilocularis	FTZ F1 alpha	0.0031	0.0936	0.0862
Echinococcus multilocularis	zinc finger protein	0.0019	0.0135	0.0055
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	0.0936	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0936	0.2499
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0081	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0936	0.0862
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0936	0.2157
Onchocerca volvulus		0.0031	0.0936	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	0.0936	0.1106
Brugia malayi	ecdysteroid receptor	0.0031	0.0936	0.2157
Brugia malayi	PHD-finger family protein	0.0025	0.0511	0.1086
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0081	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0158	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	0.0936	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0936	0.2499
Schistosoma mansoni	zinc finger protein	0.0019	0.0135	0.0055
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.0936	0.2499
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0081	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	0.0936	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0081	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0344	0.0266
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0936	0.2157
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	0.0936	0.0862
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.0936	0.2499
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0081	0.5
Schistosoma mansoni	bromodomain containing protein	0.0063	0.322	0.3165
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.0936	0.2157
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0936	0.2157
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.0936	0.2157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.0936	0.2499
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	0.0936	0.1106
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0936	0.2157
Toxoplasma gondii	exonuclease III APE	0.0019	0.0081	0.5
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0081	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.0936	0.2157
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.0936	0.2157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.0936	0.2499
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0344	0.0266
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0081	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	0.0936	0.0862
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	0.0936	0.0862
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	0.0936	0.0862
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0209	0.0559
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.2967	0.3731
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0128	0.7817	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.0936	0.2499
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.1289	0.1562
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1461	0.3902
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	0.0936	0.0862
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0081	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.0936	0.2499
Schistosoma mansoni	nuclear hormone receptor	0.0031	0.0936	0.0862
Brugia malayi	nuclear hormone receptor	0.0031	0.0936	0.2157
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	0.0936	0.0862
Schistosoma mansoni	hypothetical protein	0.0128	0.7817	0.7799
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.2967	0.291
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.0936	0.2157
Brugia malayi	nuclear receptor NHR-88	0.0031	0.0936	0.2157
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0081	0.5
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0081	0.5
Brugia malayi	steroid hormone receptor	0.0031	0.0936	0.2157
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0031	0.0936	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.0936	0.2157
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0936	0.2499
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0936	0.1106
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	0.0936	0.0862
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0081	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0128	0.7817	0.7799
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0936	0.2499
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	0.0936	0.0862
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0936	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1629	0.4348
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.0936	0.2499
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0936	0.2499
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0936	0.1106
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.0936	0.2157
Schistosoma mansoni	coup transcription factor	0.0031	0.0936	0.0862
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	0.0936	0.1106
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.0936	0.2157
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	0.0936	0.1106
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.1289	0.1219
Echinococcus granulosus	zinc finger protein	0.0019	0.0135	0.007
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0936	0.2499
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0081	0.5
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0081	0.0215
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0936	0.2157
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	0.0936	0.0862
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	0.0936	0.0862
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0081	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0936	0.2499
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	0.0936	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1763	0.4709
Echinococcus granulosus	FTZ F1 alpha	0.0031	0.0936	0.1106
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0081	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0936	0.0862
Loa Loa (eye worm)	hypothetical protein	0.007	0.3745	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.0936	0.2157
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.0936	0.2499
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	0.0936	0.1106
Onchocerca volvulus	Bile acid receptor homolog	0.0031	0.0936	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0936	0.2157
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	0.0936	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0936	0.2499
Brugia malayi	Bromodomain containing protein	0.0075	0.4047	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0344	0.0341
Schistosoma mansoni	hypothetical protein	0.0021	0.0209	0.013
Brugia malayi	Bromodomain containing protein	0.0038	0.1456	0.3469
Schistosoma mansoni	thyroid hormone receptor	0.0158	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0936	0.2157

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antimicrobial activity against Cryptococcus neoformans at 1 mg/mL by agar-well diffusion assay	ChEMBL.	7760078
Activity (functional)		Antimicrobial activity against Saccharomyces cerevisiae at 1 mg/mL by agar-well diffusion assay	ChEMBL.	7760078
Activity (functional)		Antimicrobial activity against Escherichia coli at 1 mg/mL by agar-well diffusion assay	ChEMBL.	7760078
Activity (ADMET)	0	Cytotoxicity against human HL60 cells after 48 hrs by MTT assay	ChEMBL.	17291040
Activity (ADMET)	0	Cytotoxicity against human Bel7402 cells after 48 hrs by MTT assay	ChEMBL.	17291040
IC50 (ADMET)	> 10 uM	Antiproliferative activity against HMEC1 cells by SRB assay	ChEMBL.	18078313
IC50 (functional)	> 10 uM	Antiproliferative activity against human HL60 cells by SRB assay	ChEMBL.	18078313
IC50 (functional)	> 10 uM	Antiproliferative activity against human A459 cells by SRB assay	ChEMBL.	18078313
IC50 (functional)	> 10 uM	Antiproliferative activity against human HL60 cells by SRB assay	ChEMBL.	18078313
IC50 (ADMET)	> 100 uM	Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay	ChEMBL.	17291040
IZ (functional)	< 1 mm	Antimicrobial activity against Candida albicans at 1 mg/mL by agar-well diffusion assay	ChEMBL.	7760078

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18078313

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: CHEMBL373982
PubChem: 6475945

Bibliographic References

2 literature references were 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 502032