TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.517 | Formula: C23H23FN4O3S
H donors: 0 H acceptors: 5 LogP: 3.36 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1c1cc(ccc1F)c1cnnc2c1ncn2CC)S(=O)(=O)C(C)C
InChi: 1S/C23H23FN4O3S/c1-5-28-13-25-22-19(12-26-27-23(22)28)15-6-9-20(24)18(10-15)17-8-7-16(11-21(17)31-4)32(29,30)14(2)3/h6-14H,5H2,1-4H3
InChiKey: QHYFCCTYDPRQRM-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	gamma-aminobutyric acid (GABA) A receptor, alpha 2	Starlite/ChEMBL	No 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
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	gamma-aminobutyric acid (GABA) A receptor, alpha 2	451 aa	393 aa	25.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1256	0.1242
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1256	0.2351
Schistosoma mansoni	ferritin	0.001	0.0015	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Schistosoma mansoni	nAChR subunit	0.0015	0.0216	0.0404
Echinococcus granulosus	expressed protein	0.001	0.0015	0.0029
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.1256	0.1242
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1256	1
Echinococcus multilocularis	tar DNA binding protein	0.0148	0.5343	1
Echinococcus multilocularis	ferritin	0.001	0.0015	0.0029
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.1256	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0216	0.0404
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.1256	0.1242
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1256	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1256	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.1256	0.2351
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0015	0.0216	0.0404
Mycobacterium ulcerans	lipase LipD	0.0042	0.1256	1
Brugia malayi	RNA recognition motif domain containing protein	0.0148	0.5343	1
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0015	0.0216	0.0404
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0216	0.0404
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.1256	0.1242
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.1256	0.1242
Loa Loa (eye worm)	RNA binding protein	0.0148	0.5343	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0216	0.0404
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0216	0.0404
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0015	0.0216	0.0404
Onchocerca volvulus		0.0042	0.1256	1
Schistosoma mansoni	apoferritin-2	0.001	0.0015	0.0029
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0216	0.0404
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.5343	1
Brugia malayi	beta-lactamase	0.0042	0.1256	0.2351
Brugia malayi	beta-lactamase family protein	0.0042	0.1256	0.2351
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0216	0.0404
Loa Loa (eye worm)	LGC-31 protein	0.0015	0.0216	0.0404
Mycobacterium ulcerans	hypothetical protein	0.0042	0.1256	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.1256	0.2351
Brugia malayi	TAR-binding protein	0.0148	0.5343	1
Loa Loa (eye worm)	TAR-binding protein	0.0148	0.5343	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0216	0.0404
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0015	0.0216	0.0404
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0015	0.0216	0.0404
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1256	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.1256	1
Schistosoma mansoni	ferritin	0.001	0.0015	0.0029
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0015	0.0216	0.0404
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.1256	1
Brugia malayi	Cation transporter family protein	0.0015	0.0216	0.0404
Echinococcus multilocularis	expressed protein	0.001	0.0015	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Trichomonas vaginalis	esterase, putative	0.0042	0.1256	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0216	0.0404
Brugia malayi	Cation transporter family protein	0.0015	0.0216	0.0404
Onchocerca volvulus		0.0042	0.1256	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0216	0.0404
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0015	0.0216	0.0404
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Schistosoma mansoni	ferritin	0.001	0.0015	0.0029
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.5343	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.5014	0.9384
Treponema pallidum	bacterioferrin (TpF1)	0.001	0.0015	0.5
Schistosoma mansoni	ferritin light chain	0.001	0.0015	0.0029
Schistosoma mansoni	nAChR subunit	0.0015	0.0216	0.0404
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1256	1
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.5343	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1256	0.2351
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0.0015	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0148	0.5343	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1256	1
Schistosoma mansoni	nAChR subunit	0.0015	0.0216	0.0404
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0216	0.0404
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1256	0.1242
Brugia malayi	beta-lactamase family protein	0.0042	0.1256	0.2351
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1256	0.2351
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0216	0.0404
Leishmania major	hypothetical protein, conserved	0.0042	0.1256	0.5
Brugia malayi	MH2 domain containing protein	0.0139	0.5014	0.9384
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.1256	0.5
Echinococcus granulosus	nAChR subunit	0.0015	0.0216	0.0404
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0015	0.0216	0.0404
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0015	0.0216	0.0404
Echinococcus granulosus	tar DNA binding protein	0.0148	0.5343	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1256	0.2351
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0216	0.0404
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0015	0.0216	0.0404
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0216	0.0404
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0015	0.0216	0.0404
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0216	0.0404
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1256	0.1242
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0216	0.0404
Schistosoma mansoni	nAChR subunit	0.0015	0.0216	0.0404
Mycobacterium leprae	Probable lipase LipE	0.0042	0.1256	1
Schistosoma mansoni	ferritin light chain	0.001	0.0015	0.0029
Schistosoma mansoni	nAChR subunit	0.0015	0.0216	0.0404
Brugia malayi	excitatory GABA receptor EXP-1A	0.0015	0.0216	0.0404
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.5343	1
Brugia malayi	RNA binding protein	0.0148	0.5343	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.1256	0.2351
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.1256	0.2351
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0015	0.0216	0.0404
Mycobacterium ulcerans	beta-lactamase	0.0042	0.1256	1
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0015	0.0216	0.0404
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0216	0.0404
Echinococcus granulosus	ferritin	0.001	0.0015	0.0029
Schistosoma mansoni	nAChR subunit	0.0015	0.0216	0.0404
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0216	0.0404
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0216	0.0404
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0216	0.0404
Onchocerca volvulus		0.0042	0.1256	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1256	0.2351
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0216	0.0404
Schistosoma mansoni	ferritin	0.001	0.0015	0.0029
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0216	0.0404
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0216	0.0404
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0015	0.0216	0.0404
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.1256	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0216	0.0404
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.1256	0.1242
Schistosoma mansoni	nAChR subunit	0.0015	0.0216	0.0404
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0216	0.0404
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0015	0.0216	0.0404
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1256	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.5014	0.9384
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Toxoplasma gondii	ABC1 family protein	0.0042	0.1256	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0216	0.0404
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0015	0.0216	0.0404
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.1256	0.1242
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0216	0.0404
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.1256	0.2351
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1256	0.2351
Brugia malayi	Cation transporter family protein	0.0015	0.0216	0.0404
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0216	0.0404
Echinococcus multilocularis	nAChR subunit	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1256	0.2351
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.1256	0.1242
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0216	0.0404
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0216	0.0404
Schistosoma mansoni	tar DNA-binding protein	0.0148	0.5343	1
Schistosoma mansoni	apoferritin-2	0.001	0.0015	0.0029
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0216	0.0404
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1256	0.2351
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0216	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0216	0.0404

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 11.7 nM	BindingDB_Patents: Radioligand Competition Binding Assay. The affinity of the test compounds was determined by radioligand competition binding assay, using the known compound [3H]Ro-15-1788 (Flumazenil) (Perkin Elmer, 85.4 Ci/mmol) and the human recombinant GABA A receptor containing the alpha2, beta2, and gamma3 subunits.Membranes were prepared from HEK cells expressing hGABA A alpha2beta2- gamma3 receptor, and validated to ascertain protein concentration, receptor expression and to determine the Kd of the flumazenil as well as the Ki of a standard set of compounds before being used to test new compounds.The assay was carried out in 96 well plates; testing compounds using a 10 point semi-log dilution range from 19 uM top concentration. 100 ul of radioligand and 100 ul of membrane in 50 mM Tris-HCI and 0.05% F127 with 1 ul of test compound was incubated for 2 hours to allow the reaction to achieve equilibrium, and then harvested onto filter plates, dried and counted on a TopCount NXT. The data was analysed, and the Ki values were presented.	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: CHEMBL3647566

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 1999777