TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.872 | Formula: C18H17ClN4S
H donors: 1 H acceptors: 1 LogP: 4.16 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CSc1cccc(c1)N(C(=N)Nc1ccc(c2c1cccn2)Cl)C
InChi: 1S/C18H17ClN4S/c1-23(12-5-3-6-13(11-12)24-2)18(20)22-16-9-8-15(19)17-14(16)7-4-10-21-17/h3-11H,1-2H3,(H2,20,22)
InChiKey: NMLPWEQJGGILAV-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	hypothetical protein	0.0056	0.0047	0.0047
Schistosoma mansoni	adenoreceptor	0.0056	0.0047	0.0047
Schistosoma mansoni	amine GPCR	0.0056	0.0047	0.0047
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0326	0.028
Echinococcus multilocularis	lysosomal protective protein	0.0068	0.0097	0.005
Schistosoma mansoni	amine GPCR	0.0056	0.0047	0.0047
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.2534	1	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.017	0.0504	0.0504
Schistosoma mansoni	neuropeptide F-like receptor	0.0056	0.0047	0.0047
Echinococcus granulosus	Protein patched homolog 1	0.1043	0.4012	0.3984
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0056	0.0047	0.0047
Schistosoma mansoni	family S10 non-peptidase homologue (S10 family)	0.0068	0.0097	0.0097
Schistosoma mansoni	neuropeptide receptor	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.017	0.0504	0.0459
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1189	0.4597	1
Schistosoma mansoni	growth hormone secretagogue receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.017	0.0504	0.0459
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Toxoplasma gondii	peptidase family M13 protein	0.017	0.0504	0.5
Schistosoma mansoni	biogenic amine receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	neuropeptide receptor	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0338	0.0292
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.2534	1	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0326	0.028
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.1043	0.4012	0.3984
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0126	0.0326	0.028
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0086	0.0166	0.0166
Schistosoma mansoni	hypothetical protein	0.0056	0.0047	0.0047
Schistosoma mansoni	amine GPCR	0.0056	0.0047	0.0047
Schistosoma mansoni	histamine h1 receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	opsin-like receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	biogenic amine receptor	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0326	0.028
Brugia malayi	Peptidase family M13 containing protein	0.017	0.0504	0.0459
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0056	0.0047	0.0047
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.017	0.0504	0.5
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1189	0.4597	1
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.2534	1	1
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.2534	1	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0338	0.0292
Echinococcus granulosus	lysosomal protective protein	0.0068	0.0097	0.005
Mycobacterium leprae	probable zinc metalloprotease	0.017	0.0504	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0056	0.0047	0.0047
Echinococcus granulosus	family S10 non peptidase ue S10 family	0.0062	0.007	0.0023
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0086	0.0166	0.0166
Loa Loa (eye worm)	hypothetical protein	0.017	0.0504	0.0459
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.017	0.0504	0.0459
Echinococcus granulosus	endothelin converting enzyme 1	0.017	0.0504	0.0459
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.1189	0.4597	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Schistosoma mansoni	biogenic amine receptor	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0338	0.0292
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0086	0.0166	0.0166
Schistosoma mansoni	opsin-like receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0056	0.0047	0.0047
Echinococcus granulosus	sterol regulatory element binding protein	0.1043	0.4012	0.3984
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Schistosoma mansoni	neuropeptide F-like receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Schistosoma mansoni	amine GPCR	0.0056	0.0047	0.0047
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0097	0.005
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.2534	1	1
Brugia malayi	Serine carboxypeptidase F41C3.5 precursor	0.0068	0.0097	0.005
Schistosoma mansoni	neuropeptide receptor	0.0056	0.0047	0.0047
Onchocerca volvulus		0.0084	0.016	1
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.2534	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.016	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0338	0.0292
Schistosoma mansoni	amine GPCR	0.0056	0.0047	0.0047
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.1043	0.4012	0.4012
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.2534	1	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0338	0.0292
Schistosoma mansoni	neuropeptide f receptor 76f	0.0056	0.0047	0.0047
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	opsin-like receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Onchocerca volvulus	Uncharacterized serine carboxypeptidase homolog	0.0068	0.0097	0.441
Echinococcus granulosus	Niemann Pick C1 protein	0.1043	0.4012	0.3984
Schistosoma mansoni	patched 1	0.1043	0.4012	0.4012
Schistosoma mansoni	hypothetical protein	0.0056	0.0047	0.0047
Schistosoma mansoni	family S10 unassigned peptidase (S10 family)	0.0068	0.0097	0.0097
Echinococcus multilocularis	Niemann Pick C1 protein	0.1043	0.4012	0.3984
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Schistosoma mansoni	hypothetical protein	0.0056	0.0047	0.0047
Brugia malayi	CHE-14 protein	0.1043	0.4012	0.3984
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0056	0.0047	0.0047
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0056	0.0047	0.0047
Echinococcus multilocularis	endothelin converting enzyme 1	0.017	0.0504	0.0459
Schistosoma mansoni	neuropeptide receptor	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0326	0.028
Echinococcus multilocularis	protein patched	0.1043	0.4012	0.3984
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0086	0.0166	0.0166
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0338	0.0292
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.2534	1	1
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0056	0.0047	0.0047
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0126	0.0326	0.028
Schistosoma mansoni	myosin xvIII	0.0056	0.0047	0.0047
Echinococcus multilocularis	protein dispatched 1	0.1043	0.4012	0.3984
Loa Loa (eye worm)	hypothetical protein	0.2534	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.1043	0.4012	0.3984
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1189	0.4597	1
Loa Loa (eye worm)	hypothetical protein	0.1043	0.4012	0.3984
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0086	0.0166	0.0166
Echinococcus multilocularis	family S10 non peptidase ue (S10 family)	0.0062	0.007	0.0023

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 8.6 %	Displacement of [3H]TCP from rat brain NMDA receptor at 1 uM	ChEMBL.	25499436

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: CHEMBL3356804

Bibliographic References

No literature references available for this target.

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Detailed information for compound 944856