TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 438.557 | Formula: C25H27FN2O2S
H donors: 2 H acceptors: 1 LogP: 5.2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H](CN1CCC(CC1)c1sc2c(c1C)cc(cc2)F)COc1cccc2c1cc[nH]2
InChi: 1S/C25H27FN2O2S/c1-16-21-13-18(26)5-6-24(21)31-25(16)17-8-11-28(12-9-17)14-19(29)15-30-23-4-2-3-22-20(23)7-10-27-22/h2-7,10,13,17,19,27,29H,8-9,11-12,14-15H2,1H3/t19-/m0/s1
InChiKey: IIIYSHZFBXJZLJ-IBGZPJMESA-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	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249

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
Leishmania major	mitochondrial DNA polymerase beta	0.0295	0.2147	1
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0123	0.0657	0.2974
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.079	0.6433	0.6155
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0175	0.1104	0.3345
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0175	0.1104	1
Brugia malayi	Dihydrofolate reductase	0.0172	0.1076	0.0449
Echinococcus granulosus	survival motor neuron protein 1	0.0231	0.1592	0.0937
Echinococcus multilocularis	survival motor neuron protein 1	0.0231	0.1592	0.1542
Loa Loa (eye worm)	hypothetical protein	0.015	0.0886	0.0833
Schistosoma mansoni	lozenge	0.0054	0.0059	0.0046
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Plasmodium vivax	glutamine-dependent NAD(+) synthetase, putative	0.0082	0.0299	1
Entamoeba histolytica	glycogen debranching enzyme, putative	0.0131	0.0722	0.176
Trypanosoma cruzi	hypothetical protein, conserved	0.0175	0.1104	0.5082
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0131	0.0722	0.2283
Schistosoma mansoni	alpha-glucosidase	0.115	0.9553	1
Giardia lamblia	DNA repair protein RAD52	0.036	0.2706	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.015	0.0886	0.0914
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.0799	0.3643
Entamoeba histolytica	hypothetical protein	0.0102	0.0474	0.073
Mycobacterium ulcerans	arylamine N-acetyltransferase Nat	0.0632	0.5063	0.7767
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0172	0.1076	1
Schistosoma mansoni	dihydrofolate reductase	0.0172	0.1076	0.1114
Treponema pallidum	NAD synthetase	0.0082	0.0299	0.5
Chlamydia trachomatis	dihydrofolate reductase	0.0172	0.1076	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0156	0.0936	0.1337
Giardia lamblia	4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase	0.0131	0.0722	0.176
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Trypanosoma brucei	glucosidase, putative	0.0175	0.1104	0.4759
Toxoplasma gondii	Amylo-alpha-1,6-glucosidase	0.0131	0.0722	0.6543
Schistosoma mansoni	hypothetical protein	0.0095	0.0407	0.0412
Trypanosoma brucei	NAD+ synthase, putative	0.0082	0.0299	0.0714
Leishmania major	alpha glucosidase II subunit, putative	0.0175	0.1104	0.4759
Echinococcus multilocularis	glycogen debranching enzyme	0.0131	0.0722	0.0668
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0123	0.0657	0.2513
Schistosoma mansoni	lipoxygenase	0.0179	0.114	0.1181
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Echinococcus multilocularis	serotonin receptor	0.015	0.0886	0.0833
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0172	0.1076	0.1268
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0066	0.0157	0.1418
Mycobacterium ulcerans	hypothetical protein	0.0156	0.0936	0.1038
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Mycobacterium tuberculosis	Arylamine N-acetyltransferase Nat (arylamine acetylase)	0.0632	0.5063	1
Brugia malayi	Amylo-alpha-1,6-glucosidase family protein	0.0131	0.0722	0.007
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.0082	0.0299	0.0533
Brugia malayi	dihydrofolate reductase family protein	0.0172	0.1076	0.0449
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1202	1	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0175	0.1104	0.386
Onchocerca volvulus		0.0864	0.7073	1
Leishmania major	glycosyl hydrolase-like protein	0.0123	0.0657	0.2513
Echinococcus granulosus	dihydrofolate reductase	0.0172	0.1076	0.0382
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0295	0.2147	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0722	0.0668
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0123	0.0657	0.2012
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0295	0.2147	1
Trypanosoma cruzi	NAD+ synthase, putative	0.0082	0.0299	0.1287
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0179	0.114	0.1088
Schistosoma mansoni	alpha glucosidase	0.0175	0.1104	0.1142
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.0799	0.3226
Schistosoma mansoni	alpha-glucosidase	0.115	0.9553	1
Leishmania major	NAD synthase, putative	0.0082	0.0299	0.0714
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0175	0.1104	0.0479
Schistosoma mansoni	lipoxygenase	0.0106	0.0504	0.0513
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.1202	1	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0172	0.1076	0.1632
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0066	0.0157	0.0616
Plasmodium falciparum	glutamine-dependent NAD(+) synthetase, putative	0.0082	0.0299	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.014	0.0799	0.3226
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1202	1	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0123	0.0657	0.2012
Mycobacterium ulcerans	alpha-L-fucosidase	0.079	0.6433	1
Schistosoma mansoni	alpha-l-fucosidase	0.079	0.6433	0.6729
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0347	0.259	1
Toxoplasma gondii	glutamine-dependent NAD(+) synthetase protein, putative	0.0082	0.0299	0.2706
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0175	0.1104	0.1052
Schistosoma mansoni	hypothetical protein	0.0107	0.0511	0.052
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Trypanosoma cruzi	NAD+ synthase, putative	0.0082	0.0299	0.1287
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.036	0.2706	1
Loa Loa (eye worm)	hypothetical protein	0.0231	0.1592	0.1542
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0123	0.0657	0.2974
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0131	0.0722	0.2283
Loa Loa (eye worm)	hypothetical protein	0.015	0.0886	0.0833
Echinococcus multilocularis	serotonin receptor	0.015	0.0886	0.0833
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0657	0.0602
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0347	0.259	1
Brugia malayi	hypothetical protein	0.0231	0.1592	0.1001
Loa Loa (eye worm)	dihydrofolate reductase	0.0172	0.1076	0.1024
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0175	0.1104	0.386
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0175	0.1104	0.386
Schistosoma mansoni	hypothetical protein	0.0168	0.1047	0.1082
Brugia malayi	Alpha-L-fucosidase family protein	0.079	0.6433	0.6182
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0295	0.2147	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0123	0.0657	0.1488
Loa Loa (eye worm)	alpha-L-fucosidase	0.079	0.6433	0.6412
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0102	0.0474	0.073
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0082	0.0299	0.0298
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0175	0.1104	0.386
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0175	0.1104	0.1052
Trypanosoma cruzi	hypothetical protein, conserved	0.0175	0.1104	0.5082
Echinococcus granulosus	lysosomal alpha glucosidase	0.1202	1	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0175	0.1104	0.0411
Echinococcus multilocularis	dihydrofolate reductase	0.0172	0.1076	0.1024
Echinococcus granulosus	biogenic amine 5HT receptor	0.015	0.0886	0.0177
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.079	0.6433	0.6412
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0175	0.1104	0.3345
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0123	0.0657	0.2012
Loa Loa (eye worm)	amylo-alpha-1,6-glucosidase	0.0064	0.014	0.0082
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0179	0.114	0.045

Activities

Activity type	Activity value	Assay description	Source	Reference
Emax (functional)	%	Maximal response of the compound as a result of 5-hydroxytryptamine 1A receptor-mediated stimulation of [35S]-GTP-gammaS, binding; Not determined	ChEMBL.	12749894
Emax (functional)	0 %	Maximal response of the compound as a result of 5-hydroxytryptamine 1A receptor-mediated stimulation of [35S]-GTP-gammaS, binding; Not determined	ChEMBL.	12749894
Inhibition (binding)	< 50 %	Inhibitory activity against serotonin [5-HT] reuptake site labeled with [3H]-paroxetine as radioligand at 100 nM concentration	ChEMBL.	12749894
Inhibition (binding)	< 50 %	Inhibitory activity against serotonin [5-HT] reuptake site labeled with [3H]-paroxetine as radioligand at 100 nM concentration	ChEMBL.	12749894
Ki (binding)	= 5.17 nM	Binding affinity was determined towards 5-hydroxytryptamine 1A receptor receptor using [3H]-8-OH-DPAT as radioligand	ChEMBL.	12749894
Ki (binding)	= 5.17 nM	Binding affinity was determined towards 5-hydroxytryptamine 1A receptor receptor using [3H]-8-OH-DPAT as radioligand	ChEMBL.	12749894

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: CHEMBL54890

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 81676