TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 730.89 | Formula: C36H51FN6O7S
H donors: 2 H acceptors: 5 LogP: 4.57 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN(C[C@@H](N1C[C@@H](C)[C@@H](OCCCC[C@@H](Oc2c(C1=O)cc(cc2)NC(=O)Nc1c(C)noc1C)C)CN(S(=O)(=O)c1ccc(cc1)F)C)C)C
InChi: 1S/C36H51FN6O7S/c1-23-20-43(24(2)21-41(6)7)35(44)31-19-29(38-36(45)39-34-26(4)40-50-27(34)5)14-17-32(31)49-25(3)11-9-10-18-48-33(23)22-42(8)51(46,47)30-15-12-28(37)13-16-30/h12-17,19,23-25,33H,9-11,18,20-22H2,1-8H3,(H2,38,39,45)/t23-,24+,25+,33+/m1/s1
InChiKey: YZWMPMDITONCIO-DWYUEALBSA-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

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
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0319	0.0737	0.025
Loa Loa (eye worm)	hypothetical protein	0.0684	0.3424	0.3424
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0319	0.0737	0.025
Echinococcus granulosus	small conductance calcium activated potassium	0.0834	0.4529	0.5714
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0319	0.0737	0.025
Loa Loa (eye worm)	LGC-31 protein	0.0319	0.0737	0.0737
Brugia malayi	Cation transporter family protein	0.0319	0.0737	0.0473
Schistosoma mansoni	hypothetical protein	0.0834	0.4529	0.7848
Loa Loa (eye worm)	hypothetical protein	0.0256	0.0277	0.0277
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0319	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0389	0.1252	0.1252
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0684	0.3424	0.5662
Loa Loa (eye worm)	hypothetical protein	0.0379	0.118	0.118
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0837	0.4554	0.4554
Schistosoma mansoni	nAChR subunit	0.0319	0.0737	0.0343
Schistosoma mansoni	integrin beta subunit	0.0981	0.5616	1
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0379	0.118	0.5
Loa Loa (eye worm)	hypothetical protein	0.0865	0.4761	0.4761
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0277	0.0427	0.0427
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0319	0.0737	0.025
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0837	0.4554	0.575
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0256	0.0277	0.0277
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0379	0.118	0.0889
Loa Loa (eye worm)	integrin beta-2	0.1577	1	1
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Echinococcus granulosus	glycine receptor subunit beta	0.0319	0.0737	0.025
Schistosoma mansoni	nAChR subunit	0.0319	0.0737	0.0343
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0684	0.3424	0.5662
Schistosoma mansoni	calcium-activated potassium channel	0.0585	0.2697	0.4224
Loa Loa (eye worm)	ACC-1 protein	0.0319	0.0737	0.0737
Brugia malayi	excitatory GABA receptor EXP-1A	0.0319	0.0737	0.0473
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0319	0.0737	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0837	0.4554	0.575
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0837	0.4554	0.575
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0319	0.0737	0.0737
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0319	0.0737	0.0343
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0379	0.118	0.0889
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0319	0.0737	0.0473
Onchocerca volvulus		0.0684	0.3424	0.704
Echinococcus multilocularis	small conductance calcium activated potassium	0.0834	0.4529	0.5714
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0319	0.0737	0.025
Echinococcus multilocularis	integrin alpha 3	0.0505	0.2106	0.2223
Schistosoma mansoni	nAChR subunit	0.0319	0.0737	0.0343
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0389	0.1252	0.1003
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0319	0.0737	0.025
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0319	0.0737	0.025
Onchocerca volvulus	Putative nachr subunit	0.0837	0.4554	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0319	0.0737	0.0737
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0319	0.0737	0.0473
Echinococcus multilocularis	nAChR subunit	0.0319	0.0737	0.025
Loa Loa (eye worm)	hypothetical protein	0.0834	0.4529	0.4529
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0319	0.0737	0.025
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0319	0.0737	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0684	0.3424	0.3424
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0319	0.0737	0.025
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0379	0.118	0.0889
Onchocerca volvulus		0.0684	0.3424	0.704
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0319	0.0737	0.025
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0837	0.4554	0.575
Brugia malayi	Cation transporter family protein	0.0319	0.0737	0.0473
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0379	0.118	0.5
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Schistosoma mansoni	calcium-activated potassium channel	0.0834	0.4529	0.7848
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0319	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0319	0.0737	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Echinococcus granulosus	glycine receptor subunit beta	0.0319	0.0737	0.025
Echinococcus granulosus	nAChR subunit	0.0319	0.0737	0.025
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0319	0.0737	0.025
Loa Loa (eye worm)	hypothetical protein	0.0308	0.066	0.066
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0319	0.0737	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Echinococcus granulosus	integrin alpha 3	0.0505	0.2106	0.2223
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0319	0.0737	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0319	0.0737	0.025
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0319	0.0737	0.0473
Echinococcus granulosus	integrin beta 2	0.1238	0.7504	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0314	0.07	0.0197
Loa Loa (eye worm)	hypothetical protein	0.08	0.4281	0.4281
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0837	0.4554	0.4554
Loa Loa (eye worm)	hypothetical protein	0.0537	0.2341	0.2341
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0314	0.07	0.07
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0319	0.0737	0.025
Echinococcus multilocularis	glycine receptor subunit beta	0.0319	0.0737	0.025
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Schistosoma mansoni	nAChR subunit	0.0319	0.0737	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Schistosoma mansoni	nAChR subunit	0.0319	0.0737	0.0343
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0837	0.4554	0.575
Schistosoma mansoni	nAChR subunit	0.0319	0.0737	0.0343
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0865	0.4761	0.4612
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0379	0.118	0.1221
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0319	0.0737	0.0343
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0319	0.0737	0.0473
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0319	0.0737	0.025
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0319	0.0737	0.025
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0319	0.0737	0.0473
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0319	0.0737	0.0737
Schistosoma mansoni	integrin alpha	0.0658	0.3238	0.5294
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0837	0.4554	0.4399
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0379	0.118	0.0889
Schistosoma mansoni	nAChR subunit	0.0319	0.0737	0.0343
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0319	0.0737	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0737	0.0737
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0314	0.07	0.0435
Onchocerca volvulus		0.0684	0.3424	0.704
Echinococcus multilocularis	glycine receptor subunit beta	0.0319	0.0737	0.025
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0314	0.07	0.0197
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0319	0.0737	0.0473
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0319	0.0737	0.0473
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0319	0.0737	0.0473
Loa Loa (eye worm)	integrin alpha pat-2	0.0906	0.5059	0.5059
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0319	0.0737	0.0343
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0319	0.0737	0.0473
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0319	0.0737	0.0473
Brugia malayi	Cation transporter family protein	0.0684	0.3424	0.3237
Brugia malayi	Integrin alpha pat-2 precursor	0.0658	0.3238	0.3045
Echinococcus multilocularis	integrin beta 2	0.1238	0.7504	1
Loa Loa (eye worm)	ACC-1 protein	0.0319	0.0737	0.0737
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0837	0.4554	0.575
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1064	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0517	0.2196	0.2196

Activities

Activity type	Activity value	Assay description	Source	Reference
Fu (ADMET)	= 8 %	Fraction unbound in mouse plasma at 5 uM incubated at 37 degC for 5 hrs by UPLC-MS based equilibrium dialysis method	ChEMBL.	25211597
Inhibition (binding)	= 13 %	Displacement of [3H]astemizole from human ERG expressed in HEK293 cell membranes at 10 uM incubated for 75 mins by scintillation counting method	ChEMBL.	25211597

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: CHEMBL3343650

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 936815