TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 257.354 | Formula: C14H15N3S
H donors: 2 H acceptors: 0 LogP: 2.32 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1c(cccc1c1cccs1)NC1=NCCN1
InChi: 1S/C14H15N3S/c1-10-11(13-6-3-9-18-13)4-2-5-12(10)17-14-15-7-8-16-14/h2-6,9H,7-8H2,1H3,(H2,15,16,17)
InChiKey: VYAHVWHRNHCEMU-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
Rattus norvegicus	Serotonin 7 (5-HT7) receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adrenergic receptor alpha-1	Starlite/ChEMBL	References
Rattus norvegicus	Adrenergic receptor alpha-2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus multilocularis	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133074	All targets in OG5_133074

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	476 aa	21.0 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 7 (5-HT7) receptor	448 aa	420 aa	21.2 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 7 (5-HT7) receptor	448 aa	396 aa	19.9 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Serotonin 7 (5-HT7) receptor	448 aa	362 aa	32.3 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Adrenergic receptor alpha-2	450 aa	473 aa	24.1 %
Schistosoma mansoni	amine GPCR	Adrenergic receptor alpha-2	450 aa	439 aa	29.2 %
Echinococcus granulosus	biogenic amine 5HT receptor	Adrenergic receptor alpha-2	450 aa	423 aa	31.7 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	478 aa	20.7 %
Loa Loa (eye worm)	TYRA-2 protein	Adrenergic receptor alpha-2	450 aa	488 aa	23.8 %
Echinococcus multilocularis	serotonin receptor	Adrenergic receptor alpha-2	450 aa	426 aa	31.9 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adrenergic receptor alpha-2	450 aa	433 aa	27.9 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	467 aa	25.1 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 7 (5-HT7) receptor	448 aa	396 aa	19.9 %
Echinococcus multilocularis	fmrfamide receptor	Adrenergic receptor alpha-2	450 aa	366 aa	19.9 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Adrenergic receptor alpha-2	450 aa	378 aa	20.9 %
Echinococcus multilocularis	neuropeptides capa receptor	Serotonin 7 (5-HT7) receptor	448 aa	428 aa	19.2 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	420 aa	19.8 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 7 (5-HT7) receptor	448 aa	422 aa	21.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0459	0.0342
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0141	0.2876	0.2789
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus multilocularis	transcription factor Dp 1	0.0038	0.0641	0.0526
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0014	0.0121	0.0279
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0145	0.2965	0.2879
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	G-protein coupled receptor	0.0014	0.0121	0.0279
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0208	0.434	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0066	0.1246	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0459	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	acetyltransferase	0.0145	0.2965	0.6831
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0459	0.0342
Mycobacterium tuberculosis	Probable ATP synthase a chain AtpB (protein 6)	0.0217	0.4517	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0066	0.1246	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Plasmodium vivax	SET domain protein, putative	0.003	0.0459	0.4637
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0154	0.0078
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0435	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0043	0.0737	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0469	1	1
Wolbachia endosymbiont of Brugia malayi	ATP synthase F0F1 subunit A	0.0217	0.4517	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0219	0.0148
Trichomonas vaginalis	set domain proteins, putative	0.0237	0.4966	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0219	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Brugia malayi	acetyltransferase, GNAT family protein	0.0145	0.2965	0.674
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.1246	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus granulosus	geminin	0.017	0.3498	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Schistosoma mansoni	ATP synthase F0 subunit 6	0.0217	0.4517	0.4449
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0459	0.0342
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0219	0.0591
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.066	0.4293
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Mycobacterium leprae	PROBABLE ATP SYNTHASE A CHAIN ATPB (PROTEIN 6)	0.0217	0.4517	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0459	0.0342
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0043	0.0737	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0066	0.1246	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.0737	1
Onchocerca volvulus		0.0237	0.4966	1
Loa Loa (eye worm)	melatonin receptor type 1A	0.0014	0.0121	0.0279
Loa Loa (eye worm)	TYRA-2 protein	0.0014	0.0121	0.0279
Brugia malayi	Pre-SET motif family protein	0.003	0.0459	0.0801
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0154	0.0078
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0219	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0014	0.0121	0.0279
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.0737	0.0624
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.1246	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0219	0.0099
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0459	0.4637
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0066	0.1246	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Schistosoma mansoni	hypothetical protein	0.017	0.3498	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.0737	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0154	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0014	0.0121	0.0279
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0219	0.0231
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	G-protein coupled receptor	0.0014	0.0121	0.0279
Echinococcus multilocularis	geminin	0.017	0.3498	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Mycobacterium ulcerans	F0F1 ATP synthase subunit A	0.0217	0.4517	1
Loa Loa (eye worm)	neuropeptide F receptor	0.0014	0.0121	0.0279
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0219	0.0591
Schistosoma mansoni	ap endonuclease	0.0019	0.0219	0.0099
Echinococcus granulosus	transcription factor Dp 1	0.0038	0.0641	0.0526
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0219	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0219	0.0099
Schistosoma mansoni	hypothetical protein	0.017	0.3498	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0066	0.1246	0.1139
Brugia malayi	Pre-SET motif family protein	0.0208	0.434	1
Onchocerca volvulus		0.003	0.0459	0.0698
Loa Loa (eye worm)	CYP4Cod1	0.0016	0.0154	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0145	0.2965	0.2879
Loa Loa (eye worm)	hypothetical protein	0.003	0.0459	0.1058
Loa Loa (eye worm)	neuropeptide F receptor	0.0014	0.0121	0.0279
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0219	0.0591
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0154	0.0355
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0459	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.066	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0066	0.1246	0.2872
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0459	0.0342
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0066	0.1246	0.2667
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0066	0.1246	1
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0014	0.0121	0.0279
Schistosoma mansoni	ap endonuclease	0.0019	0.0219	0.0099
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.066	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0469	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0121	0.0279

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.21	Affinity for Alpha-2 adrenergic receptor of rat cortical membranes	ChEMBL.	12482437
Ki (binding)	= -7.78	Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes	ChEMBL.	12482437
Ki (binding)	= -6.99	Affinity for Alpha-1 adrenergic receptor of rat cortical membranes	ChEMBL.	12482437
Log Ki (binding)	= 6.99	Affinity for Alpha-1 adrenergic receptor of rat cortical membranes	ChEMBL.	12482437
Log Ki (binding)	= 7.78	Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes	ChEMBL.	12482437
Log Ki (binding)	= 8.21	Affinity for Alpha-2 adrenergic receptor of rat cortical membranes	ChEMBL.	12482437

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: CHEMBL329548

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 149660