TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.53 | Formula: C23H26F3N3O4S
H donors: 1 H acceptors: 3 LogP: 3.45 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)CCNS(=O)(=O)c1ccc(cc1)OC(F)(F)F
InChi: 1S/C23H26F3N3O4S/c24-23(25,26)33-20-8-10-21(11-9-20)34(31,32)27-13-12-22(30)29-17-15-28(16-18-29)14-4-7-19-5-2-1-3-6-19/h1-11,27H,12-18H2/b7-4+
InChiKey: NJFVLQIKBBEQJX-QPJJXVBHSA-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 factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	hypothetical protein	0.0043	0.5657	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0525	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8867	0.5
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4393	0.4856
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.2139	0.1681
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.2139	0.1704
Brugia malayi	hypothetical protein	0.0043	0.5657	0.6623
Schistosoma mansoni	cpg binding protein	0.0037	0.4678	0.4619
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.5657	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Echinococcus granulosus	GPCR family 2	0.0019	0.2139	0.2995
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.2139	0.2995
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.5657	1
Entamoeba histolytica	hypothetical protein	0.0043	0.5657	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.2139	0.1681
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0634	0.0531
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Schistosoma mansoni	hypothetical protein	0.0019	0.2139	0.2052
Schistosoma mansoni	hypothetical protein	0.0019	0.2139	0.2052
Schistosoma mansoni	cpg binding protein	0.0037	0.4678	0.4619
Schistosoma mansoni	hypothetical protein	0.0043	0.5657	0.5609
Loa Loa (eye worm)	hypothetical protein	0.006	0.8073	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.5657	0.5609
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.8073	1
Onchocerca volvulus		0.0035	0.4393	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.4393	0.4331
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.2139	0.2995
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.2139	0.2995
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.8073	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.2139	0.2995
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0939	0.0607
Entamoeba histolytica	hypothetical protein	0.0043	0.5657	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Schistosoma mansoni	hypothetical protein	0.0041	0.5326	0.5275
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Schistosoma mansoni	hypothetical protein	0.0019	0.2139	0.2052
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0525	1
Echinococcus multilocularis	cpg binding protein	0.0037	0.4678	0.8051
Loa Loa (eye worm)	hypothetical protein	0.0041	0.5326	0.615
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4393	0.4842
Trichomonas vaginalis	helicase, putative	0.0008	0.0525	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Schistosoma mansoni	hypothetical protein	0.0019	0.2139	0.2052
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Echinococcus granulosus	cpg binding protein	0.0037	0.4678	0.8051
Entamoeba histolytica	hypothetical protein	0.0043	0.5657	0.5
Echinococcus multilocularis	GPCR, family 2	0.0019	0.2139	0.2995
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0939	0.0607
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.2139	0.1704
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.5326	0.616
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.8073	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 2.5119 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	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)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	16.3601 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)	17.7828 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)	20.5962 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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)	35.4813 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (binding)	100 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	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: CHEMBL1446558

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1351151