TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 458.468 | Formula: C23H29F3O6
H donors: 3 H acceptors: 4 LogP: 3.37 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(c2)C(F)(F)F)O)OC[C@@H]1O
InChi: 1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h2,4,6-8,11-13,17,19-21,27-28H,1,3,5,9-10,14-15H2,(H,29,30)/b4-2-,12-11+/t17-,19+,20+,21-/m1/s1
InChiKey: LZIPRNCBZWUUBX-WYULLOFSSA-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
Bos taurus	Prostanoid FP receptor	Starlite/ChEMBL	References
Homo sapiens	prostaglandin F receptor (FP)	Starlite/ChEMBL	References

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
Schistosoma mansoni	tar DNA-binding protein	0.0207	0.3823	0.6824
Entamoeba histolytica	hypothetical protein	0.0072	0.1079	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0316	0.0826
Onchocerca volvulus		0.0019	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0073	0.1109	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0441	0.8567	0.8567
Onchocerca volvulus		0.0019	0	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0034	0.0316	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0137	0.2391	0.6255
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0137	0.2391	0.6255
Loa Loa (eye worm)	Smad1	0.0035	0.0331	0.0331
Echinococcus granulosus	mothers against decapentaplegic 5	0.0035	0.0331	0.0866
Echinococcus granulosus	Smad4	0.0035	0.0331	0.0866
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0034	0.0316	0.0316
Onchocerca volvulus		0.0019	0	0.5
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0035	0.0331	0.0866
Loa Loa (eye worm)	MH1 domain-containing protein	0.0035	0.0331	0.0331
Brugia malayi	RNA recognition motif domain containing protein	0.0207	0.3823	0.3823
Brugia malayi	latrophilin 2 splice variant baaae	0.0295	0.5603	0.5603
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0331	0.0591
Schistosoma mansoni	tar DNA-binding protein	0.0207	0.3823	0.6824
Echinococcus granulosus	GPCR family 2	0.0137	0.2391	0.6255
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0034	0.0316	0.5
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0331	0.0591
Onchocerca volvulus		0.0019	0	0.5
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0331	0.0591
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0073	0.1109	0.5
Onchocerca volvulus		0.0019	0	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0023	0.0085	0.0222
Schistosoma mansoni	hypothetical protein	0.0295	0.5603	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0078	0.1214	0.1214
Loa Loa (eye worm)	TAR-binding protein	0.0207	0.3823	0.3823
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0137	0.2391	0.2391
Schistosoma mansoni	hypothetical protein	0.0072	0.1079	0.1925
Echinococcus granulosus	voltage gated potassium channel	0.0023	0.0085	0.0222
Schistosoma mansoni	tar DNA-binding protein	0.0207	0.3823	0.6824
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0034	0.0316	0.0826
Loa Loa (eye worm)	MH2 domain-containing protein	0.0512	1	1
Brugia malayi	MH1 domain containing protein	0.0035	0.0331	0.0331
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.0316	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0023	0.0085	0.0222
Loa Loa (eye worm)	RNA binding protein	0.0207	0.3823	0.3823
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0034	0.0316	0.0826
Onchocerca volvulus		0.0019	0	0.5
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0034	0.0316	0.5
Loa Loa (eye worm)	hypothetical protein	0.0441	0.8567	0.8567
Onchocerca volvulus		0.0019	0	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.1079	0.1925
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0019	0	0.5
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0034	0.0316	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0512	1	1
Echinococcus multilocularis	Smad4	0.0035	0.0331	0.0866
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0207	0.3823	0.3823
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0432	0.837	0.837
Schistosoma mansoni	tar DNA-binding protein	0.0207	0.3823	0.6824
Toxoplasma gondii	isocitrate dehydrogenase	0.0034	0.0316	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0137	0.2391	0.6255
Brugia malayi	MH2 domain containing protein	0.0035	0.0331	0.0331
Brugia malayi	Isocitrate dehydrogenase	0.0034	0.0316	0.0316
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0085	0.0085
Echinococcus multilocularis	tar DNA binding protein	0.0207	0.3823	1
Brugia malayi	hypothetical protein	0.0072	0.1079	0.1079
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0034	0.0316	0.0564
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0035	0.0331	0.0866
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.1079	0.2821
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0316	0.0826
Schistosoma mansoni	voltage-gated potassium channel	0.0086	0.136	0.2427
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0015	0.0015
Brugia malayi	isocitrate dehydrogenase	0.0034	0.0316	0.0316
Schistosoma mansoni	hypothetical protein	0.0137	0.2391	0.4268
Onchocerca volvulus		0.0019	0	0.5
Echinococcus multilocularis	voltage gated potassium channel	0.0023	0.0085	0.0222
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.0316	0.0826
Echinococcus multilocularis	smad	0.0035	0.0331	0.0866
Brugia malayi	TAR-binding protein	0.0207	0.3823	0.3823
Onchocerca volvulus		0.0019	0	0.5
Entamoeba histolytica	hypothetical protein	0.0072	0.1079	0.5
Schistosoma mansoni	hypothetical protein	0.0137	0.2391	0.4268
Brugia malayi	MH1 domain containing protein	0.0035	0.0331	0.0331
Schistosoma mansoni	Smad4	0.0035	0.0331	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0137	0.2391	0.2391
Brugia malayi	RNA binding protein	0.0207	0.3823	0.3823
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	sulfakinin receptor protein	0.0441	0.8567	0.8567
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0035	0.0331	0.0866
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0035	0.0331	0.0591
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0432	0.837	0.837
Entamoeba histolytica	hypothetical protein	0.0072	0.1079	0.5
Brugia malayi	MH2 domain containing protein	0.0035	0.0331	0.0331
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0078	0.1214	0.3174
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0023	0.0085	0.0085
Brugia malayi	Latrophilin receptor protein 2	0.0137	0.2391	0.2391
Loa Loa (eye worm)	hypothetical protein	0.0295	0.5603	0.5603
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1004	0.1004
Loa Loa (eye worm)	MH2 domain-containing protein	0.0035	0.0331	0.0331
Echinococcus granulosus	tar DNA binding protein	0.0207	0.3823	1
Onchocerca volvulus		0.0019	0	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0137	0.2391	0.6255
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0085	0.0151
Schistosoma mansoni	tar DNA-binding protein	0.0207	0.3823	0.6824
Echinococcus multilocularis	isocitrate dehydrogenase	0.0034	0.0316	0.0826
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.1079	0.2821
Echinococcus granulosus	smad	0.0035	0.0331	0.0866
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0137	0.2391	0.2391
Brugia malayi	Smad1	0.0035	0.0331	0.0331
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0085	0.0151
Schistosoma mansoni	hypothetical protein	0.0137	0.2391	0.4268
Brugia malayi	MH1 domain containing protein	0.0019	0.0015	0.0015
Schistosoma mansoni	smad	0.0035	0.0331	0.0591
Schistosoma mansoni	hypothetical protein	0.0137	0.2391	0.4268
Entamoeba histolytica	hypothetical protein	0.0072	0.1079	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.0316	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0432	0.837	0.837
Loa Loa (eye worm)	nuclear factor I	0.0019	0.0015	0.0015
Schistosoma mansoni	voltage-gated potassium channel	0.0086	0.136	0.2427
Toxoplasma gondii	isocitrate dehydrogenase	0.0034	0.0316	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0432	0.837	0.837
Echinococcus multilocularis	GPCR, family 2	0.0137	0.2391	0.6255
Brugia malayi	MH1 domain containing protein	0.0019	0.0015	0.0015
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0078	0.1214	0.3174
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.0316	0.5
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0034	0.0316	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0078	0.1214	0.1214
Onchocerca volvulus		0.0019	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 187 nM	Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells	ChEMBL.	15357985
EC50 (functional)	= 187 nM	Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells	ChEMBL.	15357985
Ki (binding)	= 3100 nM	Binding affinity for Prostanoid FP receptor of bovine corpus luteum	ChEMBL.	15357985
Ki (binding)	= 3100 nM	Binding affinity for Prostanoid FP receptor of bovine corpus luteum	ChEMBL.	15357985
Response (functional)	= 74 %	Percent response for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells	ChEMBL.	15357985
Response (functional)	= 74 %	Percent response for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells	ChEMBL.	15357985

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: CHEMBL186192

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 322839