TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 613.002 | Formula: C27H24ClF3N2O7S
H donors: 3 H acceptors: 5 LogP: 5.11 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1Oc1ccc(cc1NS(=O)(=O)c1ccc(cc1Cl)C(F)(F)F)C(=O)NC1CCC1)CC(=O)O
InChi: 1S/C27H24ClF3N2O7S/c1-39-23-11-15(12-25(34)35)5-8-22(23)40-21-9-6-16(26(36)32-18-3-2-4-18)13-20(21)33-41(37,38)24-10-7-17(14-19(24)28)27(29,30)31/h5-11,13-14,18,33H,2-4,12H2,1H3,(H,32,36)(H,34,35)
InChiKey: KBLSMGVSEBPDRB-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin D2 receptor (DP)	Starlite/ChEMBL	References
Homo sapiens	prostaglandin D2 receptor 2	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	rhodopsin orphan GPCR	prostaglandin D2 receptor (DP)	359 aa	312 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.1072	0.3173	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.007	0.007
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0066	0.0075	0.0253
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0287	0.0756	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0024	0.0075
Toxoplasma gondii	SWIRM domain-containing protein	0.0066	0.0078	0.0745
Plasmodium vivax	hypothetical protein, conserved	0.038	0.1043	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.0078	0.1028
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.0078	0.1028
Trypanosoma cruzi	UDP-galactopyranose mutase	0.038	0.1043	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.2911	0.883	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0064	0.007	0.0221
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.0756	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.006	0.0057	0.0179
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0066	0.0075	0.0253
Echinococcus multilocularis		0.038	0.1043	0.3513
Treponema pallidum	fructose-bisphosphate aldolase	0.0287	0.0756	0.5
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.1006	0.2969	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0024	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0078	0.0245
Schistosoma mansoni	jumonji domain containing protein	0.0066	0.0075	0.0253
Brugia malayi	jmjC domain containing protein	0.0066	0.0075	0.0237
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.0304	0.0304
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0257	0.0663	0.0676
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.0756	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.038	0.1043	0.1043
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.0756	1
Toxoplasma gondii	histone lysine-specific demethylase	0.038	0.1043	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.1006	0.2969	1
Mycobacterium ulcerans	dehydrogenase	0.038	0.1043	0.1043
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.1006	0.2969	1
Entamoeba histolytica	hypothetical protein	0.0066	0.0078	0.1028
Brugia malayi	amine oxidase, flavin-containing family protein	0.0447	0.1247	0.3931
Echinococcus granulosus	SWI:SNF complex subunit SMARCC2	0.0066	0.0078	0.0262
Loa Loa (eye worm)	hypothetical protein	0.1006	0.2969	0.9356
Brugia malayi	SWIRM domain containing protein	0.0066	0.0078	0.0245
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.0756	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.038	0.1043	0.3513
Mycobacterium ulcerans	oxidoreductase	0.038	0.1043	0.1043
Brugia malayi	jmjC domain containing protein	0.0066	0.0075	0.0237
Schistosoma mansoni	amine oxidase	0.038	0.1043	0.3513
Schistosoma mansoni	amine oxidase	0.038	0.1043	0.3513
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.007	0.007
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.0756	1
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.038	0.1043	0.5
Loa Loa (eye worm)	hypothetical protein	0.038	0.1043	0.3287
Loa Loa (eye worm)	hypothetical protein	0.0447	0.1247	0.3931
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.038	0.1043	1
Brugia malayi	SWIRM domain containing protein	0.1072	0.3173	1
Loa Loa (eye worm)	hypothetical protein	0.038	0.1043	0.3287
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	0.007	0.0236
Trypanosoma cruzi	UDP-galactopyranose mutase	0.038	0.1043	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0066	0.0075	0.0253
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.0756	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0066	0.0075	0.0253
Plasmodium vivax	hypothetical protein, conserved	0.038	0.1043	0.5
Loa Loa (eye worm)	hypothetical protein	0.1006	0.2969	0.9356
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0024	0.0075
Echinococcus granulosus	lysine specific demethylase 5A	0.0066	0.0075	0.0253
Schistosoma mansoni	SWI/SNF complex-related	0.0066	0.0078	0.0262
Chlamydia trachomatis	protoporphyrinogen oxidase	0.038	0.1043	0.5
Plasmodium falciparum	protoporphyrinogen oxidase	0.038	0.1043	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.077	0.2242	0.7551
Entamoeba histolytica	SWIRM domain protein	0.0066	0.0078	0.1028
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.0075	0.0237
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.038	0.1043	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.0756	1
Brugia malayi	hypothetical protein	0.038	0.1043	0.3287
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.038	0.1043	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.038	0.1043	0.3513
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0064	0.007	0.0236
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0024	0.0075
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.0304	0.0267
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.038	0.1043	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.038	0.1043	0.111
Echinococcus multilocularis	microtubule associated protein 2	0.077	0.2242	0.7551
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0064	0.007	0.0672
Mycobacterium tuberculosis	Conserved hypothetical protein	0.038	0.1043	0.111
Leishmania major	UDP-galactopyranose mutase	0.038	0.1043	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0066	0.0075	0.0253
Mycobacterium ulcerans	monoamine oxidase	0.038	0.1043	0.1043
Giardia lamblia	Fructose-bisphosphate aldolase	0.0287	0.0756	1
Onchocerca volvulus		0.1072	0.3173	0.5
Echinococcus multilocularis	SWI:SNF complex subunit SMARCC2	0.0066	0.0078	0.0262
Entamoeba histolytica	SWIRM domain protein	0.0066	0.0078	0.1028
Echinococcus granulosus	microtubule associated protein 2	0.077	0.2242	0.7551
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.038	0.1043	0.3513
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	0.0756	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.038	0.1043	0.5
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	0.007	0.0236
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0287	0.0756	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.004 uM	Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin	ChEMBL.	24900313
IC50 (binding)	= 0.013 uM	Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma	ChEMBL.	24900313
IC50 (binding)	= 0.013 uM	Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin	ChEMBL.	24900313
IC50 (binding)	= 0.045 uM	Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma	ChEMBL.	24900313

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: CHEMBL1951570

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 1615349