TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 554.63 | Formula: C29H31FN2O6S
H donors: 2 H acceptors: 4 LogP: 3.15 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1COC[C@H]2[C@H](N(C1)S(=O)(=O)c1cccc(c1)F)CC[C@H](O2)CC(=O)Nc1ccc(cc1)c1ccccc1
InChi: 1S/C29H31FN2O6S/c30-22-7-4-8-26(15-22)39(35,36)32-17-24(33)18-37-19-28-27(32)14-13-25(38-28)16-29(34)31-23-11-9-21(10-12-23)20-5-2-1-3-6-20/h1-12,15,24-25,27-28,33H,13-14,16-19H2,(H,31,34)/t24-,25-,27+,28-/m0/s1
InChiKey: IQNKHQWZXPAQDZ-KWNVVKLJSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi	metabotropic glutamate receptor type 2	0.0086	0.0278	0.0274
Schistosoma mansoni	hypothetical protein	0.0029	0.0026	0.0024
Loa Loa (eye worm)	macrophage migration inhibitory factor	0.2298	1	1
Brugia malayi	MH2 domain containing protein	0.0096	0.0321	0.0317
Entamoeba histolytica	macrophage migration inhibitory factor-like protein	0.2298	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.2298	1	1
Loa Loa (eye worm)	glutamate receptor	0.0177	0.0677	0.0673
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0087	0.0281	0.0277
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0037	0.006	0.0056
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.098	0.4208	0.4205
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0218	0.0857	1
Schistosoma mansoni	serine/threonine protein kinase	0.0082	0.0258	0.0283
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0037	0.006	0.066
Loa Loa (eye worm)	hypothetical protein	0.004	0.0075	0.0071
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0037	0.006	0.0063
Trypanosoma cruzi	polo-like protein kinase, putative	0.0082	0.0258	0.5
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0087	0.0279	0.0275
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0029	0.0026	0.0299
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0029	0.0025	0.0021
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0082	0.0258	0.2166
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0037	0.006	0.0702
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0037	0.006	0.0063
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.0258	0.0171
Plasmodium vivax	macrophage migration inhibitory factor, putative	0.2298	1	1
Trypanosoma brucei	polo-like protein kinase	0.0082	0.0258	0.5
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0148	0.0551	0.6425
Trichomonas vaginalis	set domain proteins, putative	0.0191	0.0737	0.0654
Leishmania major	macrophage migration inhibitory factor-like protein	0.2298	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0096	0.0321	0.0317
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0037	0.006	0.066
Echinococcus multilocularis	geminin	0.0137	0.0499	0.5798
Giardia lamblia	Macrophage migration inhibitory factor	0.2298	1	1
Onchocerca volvulus		0.0291	0.1176	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0082	0.0258	0.5
Schistosoma mansoni	hypothetical protein	0.0027	0.0019	0.0017
Brugia malayi	latrophilin 2 splice variant baaae	0.0027	0.0019	0.0015
Onchocerca volvulus		0.0191	0.0737	0.6259
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.0258	0.0171
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.004	0.0075	0.0071
Echinococcus multilocularis	transcription factor eb	0.0087	0.0281	0.3243
Loa Loa (eye worm)	glutamate receptor	0.007	0.0205	0.0201
Brugia malayi	serine/threonine-protein kinase plk-2	0.0082	0.0258	0.0254
Schistosoma mansoni	metabotropic glutamate receptor	0.0086	0.0278	0.0306
Schistosoma mansoni	serine/threonine protein kinase	0.2062	0.8961	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0168	0.0636	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0279	0.0275
Brugia malayi	hypothetical protein	0.0029	0.0026	0.0022
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0201	0.0784	0.0871
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.098	0.4208	0.4205
Toxoplasma gondii	macrophage migration inhibitory factor, putative	0.2298	1	1
Echinococcus granulosus	geminin	0.0137	0.0499	0.5817
Echinococcus granulosus	histone lysine methyltransferase setb	0.0024	0.0004	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0025	0.0021
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0177	0.0677	0.0673
Brugia malayi	Pax transcription factor protein 2	0.0291	0.1176	0.1172
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0045	0.0098	0.0094
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0161	0.0604	0.06
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.1176	0.1172
Plasmodium falciparum	macrophage migration inhibitory factor	0.2298	1	0.5
Schistosoma mansoni	hypothetical protein	0.0137	0.0499	0.0552
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0082	0.0258	0.0254
Brugia malayi	Protein kinase domain containing protein	0.2062	0.8961	0.8961
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0098	0.0094
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0082	0.0258	0.2976
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0082	0.0258	0.0233
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0082	0.0258	0.3008
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0029	0.0026	0.0254
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.2062	0.8961	0.8961
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0019	0.0015
Schistosoma mansoni	metabotropic glutamate receptor	0.0148	0.0551	0.061
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.0258	0.0171
Loa Loa (eye worm)	transcription factor SMAD2	0.0096	0.0321	0.0317
Schistosoma mansoni	hypothetical protein	0.0029	0.0025	0.0023
Schistosoma mansoni	hypothetical protein	0.0137	0.0499	0.0552
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0037	0.006	0.0063
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0037	0.006	0.0702
Schistosoma mansoni	transcription factor LCR-F1	0.0029	0.0026	0.0024
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0045	0.0098	0.0094
Echinococcus granulosus	GPCR family 3 C terminal	0.0029	0.0025	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0857	0.0853
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0029	0.0025	0.0242
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.0258	0.0171
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0218	0.0857	1
Trichomonas vaginalis	macrophage migration inhibitory factor, mif, putative	0.2298	1	1
Brugia malayi	Pre-SET motif family protein	0.0168	0.0636	0.0632
Leishmania major	macrophage migration inhibitory factor-like protein	0.2298	1	1
Echinococcus granulosus	transcription factor eb	0.0087	0.0281	0.3274
Schistosoma mansoni	kinase	0.0044	0.0093	0.01
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.0258	0.0171
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0148	0.0551	0.6408
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0037	0.006	0.0056
Onchocerca volvulus	Poor gastrulation protein homolog	0.0029	0.0025	0.0176
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.0258	0.0171
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.004	0.0075	0.0071
Trichomonas vaginalis	CAMK family protein kinase	0.0082	0.0258	0.0171
Brugia malayi	Receptor family ligand binding region containing protein	0.0045	0.0098	0.0094
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0029	0.0025	0.0176
Brugia malayi	Calcitonin receptor-like protein seb-1	0.004	0.0075	0.0071

Activities

Activity type	Activity value	Assay description	Source	Reference
AbsAC1 (functional)	= 22.33 uM	PubChem BioAssay. Small Molecule Inhibitors of FGF22-Mediated Excitatory Synaptogenesis & Epilepsy Measured in Biochemical System Using RT-PCR - 7012-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2361765

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 1749841