TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 534.602 | Formula: C28H27FN4O4S
H donors: 1 H acceptors: 4 LogP: 3.99 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(cc1)c1nn(cc1C(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C)c1ccc(cc1)F
InChi: 1S/C28H27FN4O4S/c1-19-3-6-21(7-4-19)27-25(18-33(31-27)24-11-8-22(29)9-12-24)28(34)30-23-10-5-20(2)26(17-23)38(35,36)32-13-15-37-16-14-32/h3-12,17-18H,13-16H2,1-2H3,(H,30,34)
InChiKey: PBQQMXSGXHWZMB-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	nuclear receptor subfamily 1, group H, member 4	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 granulosus	ecdysone induced protein 78C	nuclear receptor subfamily 1, group H, member 4	476 aa	402 aa	28.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0096	0.8402	0.8402
Loa Loa (eye worm)	hypothetical protein	0.0112	1	1
Brugia malayi	hypothetical protein	0.0016	0.037	0.037
Schistosoma mansoni	solute carrier family 12 electroneutral k-cl cotransporter	0.0112	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.8402	0.8402
Mycobacterium ulcerans	L-asparagine permease AnsP1	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.037	0.037
Schistosoma mansoni	solute carrier family 12 k-cl cotransporter	0.0016	0.037	0.037
Brugia malayi	solute carrier family 12 member 1	0.0016	0.037	0.037
Loa Loa (eye worm)	amino acid permease	0.0112	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.8402	0.8402
Mycobacterium leprae	POSSIBLE L-ASPARAGINE PERMEASE ANSP2 (L-ASPARAGINE TRANSPORT PROTEIN)	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	1	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.8402	0.8402
Echinococcus multilocularis	cation chloride cotransporter	0.0016	0.037	0.037
Trichomonas vaginalis	cation chloride cotransporter, putative	0.0016	0.037	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Echinococcus multilocularis	solute carrier family 12	0.0112	1	1
Mycobacterium tuberculosis	Probable D-serine/alanine/glycine transporter protein CycA	0.0016	0.037	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	1	1
Mycobacterium leprae	POSSIBLE L-ASPARAGINE PERMEASE ANSP1 (L-ASPARAGINE TRANSPORT PROTEIN)	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	1	1
Onchocerca volvulus	Solute carrier family 12 member 8 homolog	0.0016	0.037	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.037	0.037
Trichomonas vaginalis	aromatic amino acid transporter, putative	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.8402	0.8402
Trichomonas vaginalis	gaba permease, putative	0.0016	0.037	0.5
Echinococcus granulosus	solute carrier family 12	0.0112	1	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.8402	0.8402
Echinococcus granulosus	cation chloride cotransporter	0.0016	0.037	0.037
Schistosoma mansoni	cation chloride cotransporter	0.0016	0.037	0.037
Brugia malayi	hypothetical protein	0.0016	0.037	0.037
Onchocerca volvulus	Solute carrier family 12 member 9 homolog	0.0016	0.037	1
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.037	0.037
Trichomonas vaginalis	lysine-specific permease, putative	0.0016	0.037	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	1	1
Mycobacterium tuberculosis	Possible L-asparagine permease AnsP2 (L-asparagine transport protein)	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.8402	0.8402
Trichomonas vaginalis	cation chloride cotransporter, putative	0.0016	0.037	0.5
Brugia malayi	Amino acid permease family protein	0.0112	1	1
Mycobacterium ulcerans	GabA permease GabP	0.0016	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Loa Loa (eye worm)	solute carrier family 12 member 1	0.0016	0.037	0.037
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.037	0.5
Brugia malayi	Amino acid permease family protein	0.0016	0.037	0.037
Mycobacterium tuberculosis	Probable GABA permease GabP (4-amino butyrate transport carrier) (GAMA-aminobutyrate permease)	0.0016	0.037	0.5
Mycobacterium ulcerans	D-serine/D-alanine/glycine transporter, CycA	0.0016	0.037	0.5
Trichomonas vaginalis	amino acid permease, putative	0.0016	0.037	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 24.3 nM	Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay	ChEMBL.	24775917
IC50 (binding)	= 2.49 uM	Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay	ChEMBL.	24775917
Inhibition (ADMET)	= 18.5 %	Cytotoxicity against HEK293T cells expressing FXR and beta-lactamase genes assessed as inhibition of cell viability at 40 uM after 16 hrs by CellTiter-Glo luminescent assay relative to control	ChEMBL.	24775917
Inhibition (binding)	= 72 %	Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells at 40 uM after 16 hrs by beta-lactamase reporter gene assay relative to control	ChEMBL.	24775917
Inhibition (binding)	= 95 %	Antagonist activity at human GST-tagged FXR at 493 nM after 20 mins by TR-FRET assay relative to control	ChEMBL.	24775917

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: CHEMBL3264635

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 1909413