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	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
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
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	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
Mycobacterium ulcerans	hypothetical protein	0.0156	0.0936	0.1038
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0123	0.0657	0.2012
Schistosoma mansoni	alpha-glucosidase	0.115	0.9553	1
Leishmania major	alpha glucosidase II subunit, putative	0.0175	0.1104	0.4759
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0179	0.114	0.1088
Loa Loa (eye worm)	hypothetical protein	0.015	0.0886	0.0833
Plasmodium falciparum	glutamine-dependent NAD(+) synthetase, putative	0.0082	0.0299	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.0799	0.3643
Leishmania major	glycosyl hydrolase-like protein	0.0123	0.0657	0.2513
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0347	0.259	1
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0123	0.0657	0.2974
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0172	0.1076	1
Toxoplasma gondii	glutamine-dependent NAD(+) synthetase protein, putative	0.0082	0.0299	0.2706
Schistosoma mansoni	alpha glucosidase	0.0175	0.1104	0.1142
Echinococcus multilocularis	survival motor neuron protein 1	0.0231	0.1592	0.1542
Leishmania major	NAD synthase, putative	0.0082	0.0299	0.0714
Trypanosoma cruzi	NAD+ synthase, putative	0.0082	0.0299	0.1287
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0175	0.1104	0.386
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0175	0.1104	0.1052
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0295	0.2147	1
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0131	0.0722	0.2283
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0175	0.1104	0.0479
Toxoplasma gondii	Amylo-alpha-1,6-glucosidase	0.0131	0.0722	0.6543
Echinococcus granulosus	lysosomal alpha glucosidase	0.1202	1	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
Schistosoma mansoni	lipoxygenase	0.0179	0.114	0.1181
Giardia lamblia	DNA repair protein RAD52	0.036	0.2706	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0123	0.0657	0.1488
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0295	0.2147	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.036	0.2706	1
Loa Loa (eye worm)	alpha-L-fucosidase	0.079	0.6433	0.6412
Echinococcus multilocularis	glycogen debranching enzyme	0.0131	0.0722	0.0668
Echinococcus multilocularis	serotonin receptor	0.015	0.0886	0.0833
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Echinococcus multilocularis	dihydrofolate reductase	0.0172	0.1076	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0657	0.0602
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0175	0.1104	0.3345
Plasmodium vivax	glutamine-dependent NAD(+) synthetase, putative	0.0082	0.0299	1
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0082	0.0299	0.0298
Brugia malayi	Alpha-L-fucosidase family protein	0.079	0.6433	0.6182
Schistosoma mansoni	dihydrofolate reductase	0.0172	0.1076	0.1114
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1202	1	1
Mycobacterium tuberculosis	Arylamine N-acetyltransferase Nat (arylamine acetylase)	0.0632	0.5063	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0175	0.1104	0.5082
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.0799	0.3226
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0347	0.259	1
Schistosoma mansoni	alpha-glucosidase	0.115	0.9553	1
Giardia lamblia	4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase	0.0131	0.0722	0.176
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0123	0.0657	0.2974
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
Loa Loa (eye worm)	amylo-alpha-1,6-glucosidase	0.0064	0.014	0.0082
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0131	0.0722	0.2283
Trypanosoma cruzi	NAD+ synthase, putative	0.0082	0.0299	0.1287
Schistosoma mansoni	alpha-l-fucosidase	0.079	0.6433	0.6729
Entamoeba histolytica	hypothetical protein	0.0102	0.0474	0.073
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0179	0.114	0.045
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0722	0.0668
Onchocerca volvulus		0.0864	0.7073	1
Schistosoma mansoni	hypothetical protein	0.0107	0.0511	0.052
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0123	0.0657	0.2513
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.079	0.6433	0.6155
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Schistosoma mansoni	hypothetical protein	0.0168	0.1047	0.1082
Entamoeba histolytica	glycogen debranching enzyme, putative	0.0131	0.0722	0.176
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0123	0.0657	0.2012
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0175	0.1104	0.1052
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0123	0.0657	0.2012
Trypanosoma cruzi	hypothetical protein, conserved	0.0175	0.1104	0.5082
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.014	0.0799	0.3226
Trypanosoma brucei	glucosidase, putative	0.0175	0.1104	0.4759
Brugia malayi	Dihydrofolate reductase	0.0172	0.1076	0.0449
Brugia malayi	hypothetical protein	0.0231	0.1592	0.1001
Echinococcus granulosus	biogenic amine 5HT receptor	0.015	0.0886	0.0177
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0175	0.1104	0.386
Treponema pallidum	NAD synthetase	0.0082	0.0299	0.5
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.079	0.6433	0.6412
Schistosoma mansoni	hypothetical protein	0.0095	0.0407	0.0412
Mycobacterium ulcerans	alpha-L-fucosidase	0.079	0.6433	1
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0102	0.0474	0.073
Echinococcus multilocularis	serotonin receptor	0.015	0.0886	0.0833
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0175	0.1104	1
Mycobacterium ulcerans	arylamine N-acetyltransferase Nat	0.0632	0.5063	0.7767
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.0082	0.0299	0.0533
Schistosoma mansoni	biogenic amine (5HT) receptor	0.015	0.0886	0.0914
Schistosoma mansoni	lipoxygenase	0.0106	0.0504	0.0513
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0156	0.0936	0.1337
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0172	0.1076	0.1268
Brugia malayi	dihydrofolate reductase family protein	0.0172	0.1076	0.0449
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0066	0.0157	0.0616
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0175	0.1104	0.386
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1202	1	1
Leishmania major	mitochondrial DNA polymerase beta	0.0295	0.2147	1
Echinococcus granulosus	survival motor neuron protein 1	0.0231	0.1592	0.0937
Trypanosoma brucei	NAD+ synthase, putative	0.0082	0.0299	0.0714
Chlamydia trachomatis	dihydrofolate reductase	0.0172	0.1076	0.5
Schistosoma mansoni	lozenge	0.0054	0.0059	0.0046
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0175	0.1104	0.386
Loa Loa (eye worm)	hypothetical protein	0.0231	0.1592	0.1542
Trichomonas vaginalis	alpha-glucosidase, putative	0.0123	0.0657	0.2012
Echinococcus granulosus	dihydrofolate reductase	0.0172	0.1076	0.0382
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0295	0.2147	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0066	0.0157	0.1418
Loa Loa (eye worm)	hypothetical protein	0.015	0.0886	0.0833
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0175	0.1104	0.3345
Echinococcus granulosus	neutral alpha glucosidase AB	0.0175	0.1104	0.0411
Trichomonas vaginalis	alpha-glucosidase, putative	0.0175	0.1104	0.386
Loa Loa (eye worm)	dihydrofolate reductase	0.0172	0.1076	0.1024

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