TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.454 | Formula: C20H20FN3O4S
H donors: 1 H acceptors: 5 LogP: 2.32 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)Cn1c2CC[C@H](Cc2c2c1cncc2)N(S(=O)(=O)c1ccc(cc1)F)C
InChi: 1S/C20H20FN3O4S/c1-23(29(27,28)15-5-2-13(21)3-6-15)14-4-7-18-17(10-14)16-8-9-22-11-19(16)24(18)12-20(25)26/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,25,26)/t14-/m1/s1
InChiKey: UHMQYWPLWZKMOS-CQSZACIVSA-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 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.8796	1
Brugia malayi	hypothetical protein	0.0011	0.0942	0.0942
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.8796	0.8796
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.8796	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0011	0.0942	0.0942
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.8796	0.8796
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.8796	0.8796
Schistosoma mansoni	coup transcription factor	0.0021	0.8796	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.8796	0.8796
Brugia malayi	steroid hormone receptor	0.0021	0.8796	0.8796
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.8796	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.8796	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.8796	0.8796
Loa Loa (eye worm)	hypothetical protein	0.0017	0.5486	0.5486
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.8796	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.8796	0.8796
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.8796	0.8796
Brugia malayi	nuclear hormone receptor	0.0021	0.8796	0.8796
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.8796	0.8796
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.8796	0.8796
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.8796	0.8796
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.8796	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.8796	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0942	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0942	0.0942
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.8796	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.8796	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0011	0.0942	0.1071
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.8796	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.8796	1
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.8796	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	1	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.8796	1
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.8796	0.8796
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.5486	0.139
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.8796	0.8796
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.8796	0.8796
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0942	0.0942
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.8796	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	1	1
Onchocerca volvulus		0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0942	0.0942
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.8796	0.8796
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.5486	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.8796	0.8796
Brugia malayi	nuclear receptor NHR-88	0.0021	0.8796	0.8796
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.5486	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.8796	0.8796
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.8796	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.8796	0.8796
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.8796	0.8796
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.8796	1
Loa Loa (eye worm)	hypothetical protein	0.0023	1	1
Brugia malayi	ecdysteroid receptor	0.0021	0.8796	0.8796
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.8796	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.8796	0.8796
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.8796	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.8796	0.8796
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0017	0.5486	0.5486
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.8796	0.8796
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0942	0.0942
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.8796	0.8796
Onchocerca volvulus		0.0021	0.8796	0.8796
Loa Loa (eye worm)	hypothetical protein	0.0017	0.5486	0.5486
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.8796	0.8796
Loa Loa (eye worm)	hypothetical protein	0.0021	0.8796	0.8796
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.8796	0.8796
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.8796	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0011	0.0942	0.1071
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.8796	1
Mycobacterium ulcerans	hypothetical protein	0.0023	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.8796	0.8796
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.8796	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	1	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.8796	1
Loa Loa (eye worm)	hypothetical protein	0.0023	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.8796	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.8796	0.8796
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.8796	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.8796	0.8796
Loa Loa (eye worm)	hypothetical protein	0.0017	0.5486	0.5486
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.8796	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0011	0.0942	0.1071
Brugia malayi	nuclear receptor RXR	0.0011	0.0942	0.0942
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.8796	0.8796
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.8796	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	1	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.8796	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	1	0.5
Brugia malayi	hypothetical protein	0.0011	0.0942	0.0942
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.8796	0.8796
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.5486	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.8796	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.5486	0.5486
Loa Loa (eye worm)	hypothetical protein	0.0021	0.8796	0.8796
Loa Loa (eye worm)	hypothetical protein	0.0021	0.8796	0.8796
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.8796	0.8796
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.8796	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.8796	0.8796
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.8796	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.8796	0.8796
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 0.4 %	Induction of CYP3A4 activity in cryopreserved human hepatocytes at 10 uM using midazolam as substrate after 2 days relative to rifampicin	ChEMBL.	19608418
IC50 (binding)	= 860 nM	Displacement of [3H]PGD2 from human prostaglandin D2 receptor	ChEMBL.	19608418
IC50 (binding)	= 940 nM	Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin	ChEMBL.	19608418
IC50 (ADMET)	> 30 uM	Inhibition of human CYP3A4	ChEMBL.	19608418
IC50 (ADMET)	> 30 uM	Inhibition of human CYP2C9	ChEMBL.	19608418
IC50 (ADMET)	> 30 uM	Inhibition of human CYP2D6	ChEMBL.	19608418
IC50 (binding)	> 100 uM	Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane	ChEMBL.	19608418
IC50 (binding)	> 100 uM	Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane	ChEMBL.	19608418
IC50 (binding)	> 100 uM	Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane	ChEMBL.	19608418

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: CHEMBL550868

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 1045891