TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 298.81 | Formula: C18H19ClN2
H donors: 0 H acceptors: 1 LogP: 5.9 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1nc2n(c1Cc1ccc(cc1)C)cc(cc2)Cl
InChi: 1S/C18H19ClN2/c1-3-4-16-17(11-14-7-5-13(2)6-8-14)21-12-15(19)9-10-18(21)20-16/h5-10,12H,3-4,11H2,1-2H3
InChiKey: IXXZMZSOLVPQTK-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
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

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
Echinococcus multilocularis	tissue type plasminogen activator	0.1301	1	1
Mycobacterium ulcerans	hypothetical protein	0.0207	0.136	0.5
Trypanosoma brucei	membrane transporter protein, putative	0.0035	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Giardia lamblia	NADPH oxidoreductase, putative	0.0158	0.0977	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Echinococcus multilocularis	enteropeptidase	0.0207	0.136	0.136
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0207	0.136	0.136
Leishmania major	hypothetical protein, conserved	0.1301	1	1
Onchocerca volvulus		0.0474	0.347	0.2443
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Schistosoma mansoni	hypothetical protein	0.0207	0.136	0.136
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Loa Loa (eye worm)	hypothetical protein	0.0474	0.347	0.2443
Plasmodium falciparum	cysteine repeat modular protein 1	0.1301	1	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0207	0.136	0.136
Loa Loa (eye worm)	hypothetical protein	0.1301	1	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0158	0.0977	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Echinococcus granulosus	transmembrane protease serine 3	0.0207	0.136	0.136
Trypanosoma brucei	membrane transporter protein, putative	0.0035	0	0.5
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0207	0.136	0.136
Onchocerca volvulus		0.1301	1	1
Schistosoma mansoni	hypothetical protein	0.1301	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.0665	0.6669
Schistosoma mansoni	hypothetical protein	0.0207	0.136	0.136
Echinococcus multilocularis	Mastin	0.0207	0.136	0.136
Brugia malayi	Trypsin family protein	0.0474	0.347	0.2443
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0207	0.136	0.136
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0158	0.0977	1
Trypanosoma brucei	MATE efflux family protein, putative	0.0035	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0207	0.136	0.136
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0207	0.136	0.136
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.1301	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0158	0.0977	0.5
Loa Loa (eye worm)	TK/ROR protein kinase	0.1301	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Trypanosoma brucei	membrane transporter protein, putative	0.0035	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0207	0.136	0.136
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0474	0.347	0.347
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.004	0.004	0.5
Echinococcus granulosus	glycoprotein Antigen 5	0.0207	0.136	0.136
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0207	0.136	0.136
Echinococcus granulosus	enteropeptidase	0.0207	0.136	0.136
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0158	0.0977	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0207	0.136	0.136
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0158	0.0977	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0474	0.347	0.347
Toxoplasma gondii	kringle domain-containing protein	0.1301	1	0.5
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.004	0.004	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0977	1
Echinococcus granulosus	Mastin	0.0207	0.136	0.136
Echinococcus granulosus	tissue type plasminogen activator	0.1301	1	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0207	0.136	0.136
Trypanosoma cruzi	hypothetical protein, conserved	0.1301	1	1
Onchocerca volvulus		0.0267	0.1838	0.0554
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Entamoeba histolytica	hypothetical protein	0.004	0.004	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0207	0.136	0.136
Loa Loa (eye worm)	hypothetical protein	0.0474	0.347	0.2443
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0207	0.136	0.136
Schistosoma mansoni	cercarial elastase (S01 family)	0.0207	0.136	0.136
Brugia malayi	Kringle domain containing protein	0.1301	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1888735

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1586869