TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.618 | Formula: C27H32N2O5S
H donors: 1 H acceptors: 3 LogP: 5.03 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ccccc1N(S(=O)(=O)c1cccc(c1)C)CC(=O)NCCc1ccc(c(c1)OC)OC
InChi: 1S/C27H32N2O5S/c1-5-22-10-6-7-12-24(22)29(35(31,32)23-11-8-9-20(2)17-23)19-27(30)28-16-15-21-13-14-25(33-3)26(18-21)34-4/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,28,30)
InChiKey: CQAOOHVRMUZDMW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin E receptor 1 (subtype EP1), 42kDa	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
Loa Loa (eye worm)	hypothetical protein	0.0273	0.589	0.9557
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1042	0.1679
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0278	0.0436
Schistosoma mansoni	thyroid hormone receptor	0.0327	0.7205	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0045	0.0278	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0278	0.0436
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0045	0.0278	0.0334
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0045	0.0278	0.0334
Trichomonas vaginalis	chromobox protein, putative	0.005	0.0385	0.015
Echinococcus multilocularis	FTZ F1 alpha	0.0045	0.0278	0.0247
Brugia malayi	nuclear hormone receptor	0.0045	0.0278	0.0334
Schistosoma mansoni	thyroid hormone receptor	0.0327	0.7205	1
Schistosoma mansoni	chromobox protein	0.0082	0.1188	0.1638
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0245	0.5206	0.8446
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0045	0.0278	0.0373
Onchocerca volvulus		0.0279	0.6041	1
Loa Loa (eye worm)	thioredoxin reductase	0.0056	0.0538	0.0859
Brugia malayi	Heterochromatin protein 1	0.0082	0.1188	0.1466
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0045	0.0278	0.0436
Echinococcus granulosus	FTZ F1 alpha	0.0045	0.0278	0.0278
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0045	0.0278	0.0373
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0127	0.2296	0.8342
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.04	0.0486
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0045	0.0278	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0278	0.0436
Schistosoma mansoni	RAR-like nuclear receptor	0.0045	0.0278	0.0373
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.005	0.0385	0.0553
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0045	0.0278	0.0334
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0045	0.0278	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0278	0.0436
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.1188	0.1548
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0127	0.2296	0.8342
Trichomonas vaginalis	set domain proteins, putative	0.0279	0.6041	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0045	0.0278	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0278	0.0436
Mycobacterium tuberculosis	Probable reductase	0.0127	0.2296	0.8342
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0141	0.2646	1
Brugia malayi	glutathione reductase	0.0056	0.0538	0.0658
Plasmodium vivax	glutathione reductase, putative	0.0056	0.0538	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0297	0.6478	0.805
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0045	0.0278	0.0436
Echinococcus multilocularis	ecdysone induced protein 78C	0.0045	0.0278	0.0247
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0032	0.0031
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0276	0.5953	0.9659
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0045	0.0278	0.0334
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0032	0.0031
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0045	0.0278	0.0278
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0045	0.0278	0.0373
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0045	0.0278	0.0334
Trypanosoma cruzi	trypanothione reductase, putative	0.0056	0.0538	0.5
Schistosoma mansoni	chromobox protein	0.0082	0.1188	0.1638
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2925	0.4738
Echinococcus multilocularis	expressed protein	0.044	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0045	0.0278	0.0436
Echinococcus granulosus	ecdysone induced protein 78C	0.0045	0.0278	0.0278
Mycobacterium tuberculosis	Probable oxidoreductase	0.0141	0.2646	1
Echinococcus multilocularis	chromobox protein 1	0.0082	0.1188	0.116
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0045	0.0278	0.0334
Echinococcus granulosus	chromobox protein 1	0.0082	0.1188	0.1188
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0045	0.0278	0.0278
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0045	0.0278	0.0334
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0045	0.0278	0.0278
Brugia malayi	nuclear receptor NHR-88	0.0045	0.0278	0.0334
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.04	0.0486
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0045	0.0278	0.0247
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0049	0.0363	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0278	0.0436
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0032	0.0032
Schistosoma mansoni	retinoic acid receptor RXR	0.0045	0.0278	0.0373
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0127	0.2296	0.8342
Schistosoma mansoni	nuclear hormone receptor	0.0045	0.0278	0.0373
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0045	0.0278	0.0247
Onchocerca volvulus	Bile acid receptor homolog	0.0045	0.0278	0.0373
Echinococcus granulosus	chromobox protein 1	0.0082	0.1188	0.1188
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0045	0.0278	0.0373
Brugia malayi	Nuclear hormone receptor-like 1	0.0276	0.5953	0.7397
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0054	0.0073
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0045	0.0278	0.0334
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0141	0.2646	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0045	0.0278	0.0247
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0045	0.0278	0.0278
Loa Loa (eye worm)	steroid hormone receptor	0.0045	0.0278	0.0436
Schistosoma mansoni	hypothetical protein	0.0282	0.6093	0.8454
Onchocerca volvulus	Protein ultraspiracle homolog	0.0045	0.0278	0.0373
Echinococcus multilocularis	chromobox protein 1	0.0082	0.1188	0.116
Trichomonas vaginalis	chromobox protein, putative	0.005	0.0385	0.015
Schistosoma mansoni	alzheimer's disease beta-amyloid related	0.0132	0.2403	0.3327
Mycobacterium tuberculosis	Probable dehydrogenase	0.0127	0.2296	0.8342
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0045	0.0278	0.0278
Plasmodium falciparum	glutathione reductase	0.0056	0.0538	0.5
Plasmodium falciparum	thioredoxin reductase	0.0056	0.0538	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0032	0.0031
Brugia malayi	Nuclear hormone receptor-like 1	0.0276	0.5953	0.7397
Brugia malayi	Steroid receptor seven-up type 2	0.0045	0.0278	0.0334
Toxoplasma gondii	thioredoxin reductase	0.0056	0.0538	1
Brugia malayi	chromobox protein homolog 3	0.0046	0.0299	0.036
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0045	0.0278	0.0436
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0045	0.0278	0.0436
Brugia malayi	Pre-SET motif family protein	0.0245	0.5206	0.6467
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0141	0.2646	1
Loa Loa (eye worm)	hypothetical protein	0.0284	0.6163	1
Plasmodium vivax	thioredoxin reductase, putative	0.0056	0.0538	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0045	0.0278	0.0373
Leishmania major	trypanothione reductase	0.0056	0.0538	0.5
Brugia malayi	Amyloid A4 extracellular domain containing protein	0.0361	0.8045	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.04	0.0635
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.1188	0.1548
Brugia malayi	steroid hormone receptor	0.0045	0.0278	0.0334
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0045	0.0278	0.0436
Loa Loa (eye worm)	heterochromatin protein 1	0.0082	0.1188	0.1915
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0032	0.0037
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0045	0.0278	0.0373
Loa Loa (eye worm)	hypothetical protein	0.005	0.04	0.0635
Brugia malayi	Thioredoxin reductase	0.0056	0.0538	0.0658
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0045	0.0278	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0278	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0278	0.0436
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0045	0.0278	0.0373
Brugia malayi	Pre-SET motif family protein	0.0035	0.0032	0.0028
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0045	0.0278	0.0334
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0045	0.0278	0.0278
Onchocerca volvulus		0.0045	0.0278	0.0373
Onchocerca volvulus		0.0049	0.0363	0.0516
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0045	0.0278	0.0334
Trypanosoma brucei	trypanothione reductase	0.0056	0.0538	0.5
Schistosoma mansoni	coup transcription factor	0.0045	0.0278	0.0373
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0127	0.2296	0.8342
Brugia malayi	ecdysteroid receptor	0.0045	0.0278	0.0334
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0282	0.6093	0.6081
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0056	0.0538	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0299	0.0471
Brugia malayi	photoreceptor-specific nuclear receptor	0.0045	0.0278	0.0334
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.0299	0.0409
Loa Loa (eye worm)	glutathione reductase	0.0056	0.0538	0.0859
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0045	0.0278	0.0334
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0045	0.0278	0.0247
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0045	0.0278	0.0247
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0045	0.0278	0.0436
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0282	0.6093	0.6093
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0327	0.7205	0.7197
Echinococcus granulosus	thioredoxin glutathione reductase	0.0056	0.0538	0.0538

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= -5.78	Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay	ChEMBL.	17236765
Log Ki (functional)	= 5.78	Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay	ChEMBL.	17236765

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

No external resources registered for this compound

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 454957