TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 529.599 | Formula: C27H29F2N3O4S
H donors: 0 H acceptors: 3 LogP: 4.25 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: FC(Oc1ccc(cc1)CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1)C)F
InChi: 1S/C27H29F2N3O4S/c1-30(19-22-10-12-24(13-11-22)36-27(28)29)26(33)23-8-5-9-25(18-23)37(34,35)32-16-14-31(15-17-32)20-21-6-3-2-4-7-21/h2-13,18,27H,14-17,19-20H2,1H3
InChiKey: GGIWODNVLZJOOT-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
Mus musculus	GLI-Kruppel family member GLI1	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Mus musculus	wingless-type MMTV integration site family, member 3A	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	zinc finger transcription factor gli2	Get druggable targets OG5_130785	All targets in OG5_130785
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	Zinc finger, C2H2 type family protein	Get druggable targets OG5_130785	All targets in OG5_130785
Loa Loa (eye worm)	zinc finger protein	Get druggable targets OG5_130785	All targets in OG5_130785
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	zinc finger transcription factor gli2	Get druggable targets OG5_130785	All targets in OG5_130785
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Brugia malayi	Wnt-2 protein precursor	wingless-type MMTV integration site family, member 3A	352 aa	355 aa	39.7 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1021	0.1021
Brugia malayi	hypothetical protein	0.0251	0.6532	0.6532
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1021	0.1021
Schistosoma mansoni	polycystin 1-related	0.0021	0.0052	0.0099
Brugia malayi	MH2 domain containing protein	0.0144	0.353	0.353
Echinococcus granulosus	zinc finger transcription factor gli2	0.0373	1	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0021	0.0052	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1161	0.1161
Entamoeba histolytica	hypothetical protein	0.0043	0.0688	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1021	0.1021
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0688	0.0688
Entamoeba histolytica	hypothetical protein	0.0043	0.0688	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1278	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.0904	0.1727
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1021	0.195
Echinococcus multilocularis	survival motor neuron protein 1	0.0251	0.6532	0.6532
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.006	0.1161	0.1161
Schistosoma mansoni	lipoxygenase	0.0058	0.1113	0.2125
Schistosoma mansoni	hypothetical protein	0.0205	0.5236	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0058	0.1113	0.1113
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0052	0.0052
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.1278	0.1278
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1161	0.1161
Loa Loa (eye worm)	hypothetical protein	0.0251	0.6532	0.6532
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0904	0.0904
Schistosoma mansoni	rab6-interacting	0.0021	0.0052	0.0099
Echinococcus granulosus	lipoxygenase domain containing protein	0.0021	0.0052	0.0052
Echinococcus multilocularis	RUN	0.0021	0.0052	0.0052
Schistosoma mansoni	hypothetical protein	0.0021	0.0052	0.0099
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0688	0.0688
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0021	0.0052	0.0052
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1278	0.5
Echinococcus multilocularis	geminin	0.0205	0.5236	0.5236
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.1278	0.5
Loa Loa (eye worm)	zinc finger protein	0.0373	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1161	0.1161
Brugia malayi	Doublecortin family protein	0.0021	0.0052	0.0052
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0688	0.1315
Schistosoma mansoni	hypothetical protein	0.0043	0.0688	0.1315
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0904	0.1727
Schistosoma mansoni	hypothetical protein	0.0205	0.5236	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0688	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.1278	0.1278
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1021	0.1021
Echinococcus granulosus	lipoxygenase domain containing protein	0.0021	0.0052	0.0052
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.1278	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1278	0.244
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1278	0.244
Schistosoma mansoni	rab6-interacting	0.0021	0.0052	0.0099
Schistosoma mansoni	lipoxygenase	0.0021	0.0052	0.0099
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1278	0.5
Echinococcus granulosus	Polycystic kidney disease protein	0.0021	0.0052	0.0052
Echinococcus granulosus	geminin	0.0205	0.5236	0.5236
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1021	0.1021
Brugia malayi	hypothetical protein	0.0021	0.0052	0.0052
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.1278	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0624	0.0624
Echinococcus granulosus	RUN	0.0021	0.0052	0.0052
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1021	0.195
Schistosoma mansoni	loxhd1	0.0021	0.0052	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0624	0.0624
Echinococcus granulosus	survival motor neuron protein 1	0.0251	0.6532	0.6532
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0373	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0624	0.1191
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0021	0.0052	0.0052
Echinococcus multilocularis	Polycystic kidney disease protein	0.0021	0.0052	0.0052
Loa Loa (eye worm)	doublecortin family protein	0.0021	0.0052	0.0052
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.353	0.353
Brugia malayi	hypothetical protein	0.0043	0.0688	0.0688
Onchocerca volvulus		0.0051	0.0904	1
Brugia malayi	hypothetical protein	0.0021	0.0052	0.0052
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0058	0.1113	0.1113
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.353	0.353
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1021	0.195
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1021	0.1021
Entamoeba histolytica	hypothetical protein	0.0043	0.0688	0.5
Plasmodium falciparum	LCCL domain-containing protein	0.0021	0.0052	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	6.19 uM	PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	6.92 uM	PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.6513 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	75.6863 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1717596

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1483136