TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 231.317 | Formula: C12H13N3S
H donors: 1 H acceptors: 1 LogP: 2.02 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H](Cn1ncc2c1c1ccsc1cc2)N
InChi: 1S/C12H13N3S/c1-8(13)7-15-12-9(6-14-15)2-3-11-10(12)4-5-16-11/h2-6,8H,7,13H2,1H3/t8-/m0/s1
InChiKey: JYWSQDKPMFBFBA-QMMMGPOBSA-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 2C, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Serotonin receptor	Get druggable targets OG5_135430	All targets in OG5_135430

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	nuclear receptor NHR-67	0.0027	0.0131	0.0131
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0067	0.0872	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0027	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0694	0.1696
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0058	0.0694	0.2723
Brugia malayi	nuclear hormone receptor	0.0027	0.0131	0.0131
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.056	0.2195
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0058	0.0694	0.1696
Brugia malayi	nuclear receptor RXR	0.0031	0.0192	0.0192
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0058	0.0694	0.0694
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.0448	0.1757
Schistosoma mansoni	zinc finger protein	0.0027	0.0131	0.0515
Schistosoma mansoni	nuclear receptor nhr-48	0.0027	0.0131	0.0515
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0058	0.0694	1
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.0131	0.0515
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0306	0.0511
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0058	0.0694	0.2723
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0306	0.0511
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0058	0.0694	0.1159
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0058	0.0694	0.0694
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0067	0.0872	0.1455
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0058	0.0694	0.0694
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0192	0.0468
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	0.0694	0.1159
Schistosoma mansoni	hypothetical protein	0.0037	0.0306	0.12
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0058	0.0694	0.1159
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0058	0.0694	0.0694
Onchocerca volvulus		0.0027	0.0131	0.1893
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0192	0.0192
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	0.0694	0.1159
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0041	0.0384	0.0641
Brugia malayi	ecdysteroid receptor	0.0058	0.0694	0.0694
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0058	0.0694	0.0694
Brugia malayi	conserved hypotetical protein	0.0027	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Brugia malayi	hypothetical protein	0.0031	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0694	0.1696
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0058	0.0694	0.1159
Echinococcus granulosus	thyroid hormone receptor alpha	0.0027	0.0131	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0058	0.0694	0.1696
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0027	0.0131	0.0219
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0058	0.0694	0.1159
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0056	0.0668	0.1115
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0027	0.0131	0.1893
Echinococcus granulosus	ecdysone induced protein 78C	0.0058	0.0694	0.1159
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0041	0.0384	0.0641
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0192	0.0468
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0031	0.0192	0.0752
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0192	0.0468
Brugia malayi	ecdysone receptor	0.0027	0.0131	0.0131
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0056	0.0668	0.1115
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0067	0.0872	0.5
Echinococcus multilocularis	tumor protein p63	0.0345	0.599	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0058	0.0694	0.0694
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0058	0.0694	0.2723
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0058	0.0694	0.1696
Schistosoma mansoni	nuclear receptor	0.0027	0.0131	0.0515
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0027	0.0131	0.0219
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.0278	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0031	0.0192	0.0468
Loa Loa (eye worm)	DR-78	0.0027	0.0131	0.0321
Echinococcus multilocularis	ecdysone induced protein 78C	0.0058	0.0694	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Brugia malayi	nuclear receptor NHR-88	0.0058	0.0694	0.0694
Brugia malayi	hypothetical protein	0.0027	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Onchocerca volvulus		0.0058	0.0694	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0058	0.0694	0.1159
Brugia malayi	nuclear receptor RXR	0.0027	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Brugia malayi	nuclear hormone receptor	0.0058	0.0694	0.0694
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0128	0.1987	0.3318
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0058	0.0694	0.2723
Loa Loa (eye worm)	hypothetical protein	0.0051	0.056	0.1367
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0058	0.0694	0.1159
Onchocerca volvulus		0.0051	0.056	0.8064
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0058	0.0694	0.1696
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0058	0.0694	0.1159
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0872	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0031	0.0192	0.032
Echinococcus granulosus	transcription factor Dp 1	0.0039	0.0348	0.0581
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0067	0.0872	0.0872
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0058	0.0694	0.1159
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0031	0.0192	0.032
Schistosoma mansoni	coup transcription factor	0.0058	0.0694	0.2723
Brugia malayi	follicle stimulating hormone receptor	0.0242	0.4095	0.4095
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0058	0.0694	0.2723
Onchocerca volvulus		0.0027	0.0131	0.1893
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0058	0.0694	0.1696
Brugia malayi	Nuclear hormone receptor-like 1	0.0058	0.0694	0.0694
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0027	0.0131	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0058	0.0694	0.0694
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0872	0.5
Brugia malayi	tailless protein	0.0027	0.0131	0.0131
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0058	0.0694	0.0694
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.0131	0.0515
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0067	0.0872	0.2128
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0027	0.0131	0.0219
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	0.0694	0.1159
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0058	0.0694	0.0694
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0058	0.0694	0.2723
Brugia malayi	Nuclear hormone receptor E75	0.0027	0.0131	0.0131
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.0448	0.1757
Onchocerca volvulus	Protein ultraspiracle homolog	0.0058	0.0694	1
Schistosoma mansoni	nuclear hormone receptor	0.0058	0.0694	0.2723
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.0278	0.5
Brugia malayi	orphan nuclear receptor NR2E1	0.0027	0.0131	0.0131
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0027	0.0131	0.0219
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	0.0694	0.1159
Plasmodium falciparum	LCCL domain-containing protein	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0058	0.0694	0.0694
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0058	0.0694	0.0694
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0058	0.0694	0.1696
Schistosoma mansoni	retinoic acid receptor RXR	0.0159	0.255	1
Echinococcus multilocularis	transcription factor Dp 1	0.0039	0.0348	0.0581
Brugia malayi	hypothetical protein	0.0027	0.0131	0.0131
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0192	0.0752
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0027	0.0131	0.0219
Echinococcus granulosus	tumor protein p63	0.0345	0.599	1
Schistosoma mansoni	nuclear receptor	0.0027	0.0131	0.0515
Echinococcus granulosus	FTZ F1 alpha	0.0058	0.0694	0.1159
Brugia malayi	nuclear hormone receptor family member odr-7	0.0027	0.0131	0.0131
Loa Loa (eye worm)	steroid hormone receptor	0.0058	0.0694	0.1696
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0694	0.1696
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0027	0.0131	0.1893
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0041	0.0384	0.0384
Echinococcus multilocularis	FTZ F1 alpha	0.0058	0.0694	0.1159
Loa Loa (eye worm)	nuclear hormone receptor	0.0027	0.0131	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0694	0.1696
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0192	0.0468
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0067	0.0872	0.3418
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0027	0.0131	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0192	0.0468
Schistosoma mansoni	lipoxygenase	0.0056	0.0668	0.262
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0694	0.1696
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0027	0.0131	0.0321
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0027	0.0131	0.0321
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0027	0.0131	0.0131
Brugia malayi	Nuclear hormone receptor E75	0.0027	0.0131	0.0131
Schistosoma mansoni	thyroid hormone receptor	0.0058	0.0694	0.2723
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0159	0.255	0.4257
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0058	0.0694	0.0694
Echinococcus granulosus	nuclear receptor nhr 48	0.0027	0.0131	0.0219
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0058	0.0694	0.1159
Schistosoma mansoni	thyroid hormone receptor	0.0058	0.0694	0.2723
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0242	0.4095	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0694	0.1696
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0694	0.1696
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0872	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0306	0.12
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0058	0.0694	0.1696
Plasmodium vivax	multidomain scavenger receptor, putative	0.002	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0058	0.0694	0.2723
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0027	0.0131	0.0515
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0067	0.0872	0.1455
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0131	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0292	0.0714
Brugia malayi	Steroid receptor seven-up type 2	0.0058	0.0694	0.0694
Brugia malayi	hypothetical protein	0.0037	0.0306	0.0306
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0058	0.0694	0.0694
Brugia malayi	hypothetical protein	0.0031	0.0192	0.0192
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0027	0.0131	0.0219
Schistosoma mansoni	RAR-like nuclear receptor	0.0058	0.0694	0.2723
Brugia malayi	nuclear receptor NHR-88	0.0027	0.0131	0.0131
Echinococcus multilocularis	nuclear receptor nhr 48	0.0027	0.0131	0.0219
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0027	0.0131	0.0515
Onchocerca volvulus	Bile acid receptor homolog	0.0058	0.0694	1
Brugia malayi	steroid hormone receptor	0.0058	0.0694	0.0694
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0041	0.0384	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0694	0.1696
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0058	0.0694	0.0694

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.4 nM	Displacement of [3H]5HT from human 5HT2C receptor expressed in CHO cells	ChEMBL.	18035544
Ki (binding)	= 1.4 nM	Displacement of [3H]5HT from human 5HT2C receptor expressed in CHO cells	ChEMBL.	18035544
Ki (binding)	= 6.7 nM	Displacement of [3H]5HT from human 5HT2A receptor expressed in CHO cells	ChEMBL.	18035544
Ki (binding)	= 6.7 nM	Displacement of [3H]5HT from human 5HT2A receptor expressed in CHO cells	ChEMBL.	18035544
Ratio Ki (binding)	= 5	Selectivity for human 5HT2A to human 5HT2C	ChEMBL.	18035544

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: CHEMBL406851

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 516487