TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.814 | Formula: C17H20ClN3
H donors: 2 H acceptors: 1 LogP: 3.5 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1[nH]c2c(c1CCNCc1cccnc1)cccc2.Cl
InChi: 1S/C17H19N3.ClH/c1-13-15(16-6-2-3-7-17(16)20-13)8-10-19-12-14-5-4-9-18-11-14;/h2-7,9,11,19-20H,8,10,12H2,1H3;1H
InChiKey: AQISEQIUFGCHCO-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	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	v-ets avian erythroblastosis virus E26 oncogene homolog	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Fli-1 protein	Get druggable targets OG5_131947	All targets in OG5_131947
Schistosoma mansoni	ets-related	Get druggable targets OG5_131947	All targets in OG5_131947
Schistosoma japonicum	ko:K09435 transcriptional regulator ERG, putative	Get druggable targets OG5_131947	All targets in OG5_131947
Loa Loa (eye worm)	fli-1 protein	Get druggable targets OG5_131947	All targets in OG5_131947

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0141	0.0141
Loa Loa (eye worm)	fli-1 protein	0.0265	0.5108	0.5108
Schistosoma mansoni	CD36-like class B scavenger receptor	0.0109	0.1643	0.1643
Brugia malayi	hypothetical protein	0.0229	0.431	0.8436
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0087	0.1166	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1643	0.1643
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0486	1	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0885	0.0885
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0208	0.0208
Brugia malayi	hypothetical protein	0.0041	0.0141	0.0276
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.431	0.431
Leishmania major	hypothetical protein, conserved	0.0035	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1643	0.1643
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1643	0.1643
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0266	0.0521
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0486	1	1
Onchocerca volvulus		0.023	0.4318	1
Trichomonas vaginalis	set domain proteins, putative	0.023	0.4318	1
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0442	0.0864
Brugia malayi	Ets-domain containing protein	0.0087	0.1166	0.2283
Schistosoma mansoni	scavenger receptor class B type-2 (sr-B2)	0.0109	0.1643	0.1643
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.3701	0.3701
Mycobacterium ulcerans	lipase LipD	0.0035	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0141	0.0141
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0058	0.0114
Onchocerca volvulus	Lysosome membrane protein 2 homolog	0.0109	0.1643	0.3804
Echinococcus granulosus	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0442	0.0442
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0208	0.0208
Schistosoma mansoni	hypothetical protein	0.0037	0.0058	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0141	0.0141
Brugia malayi	Ets-domain containing protein	0.0087	0.1166	0.2283
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0266	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0229	0.431	0.431
Mycobacterium leprae	Probable lipase LipE	0.0035	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0486	1	1
Brugia malayi	Fli-1 protein	0.0265	0.5108	1
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0208	0.0408
Echinococcus granulosus	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Mycobacterium ulcerans	hypothetical protein	0.0035	0	0.5
Echinococcus granulosus	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Brugia malayi	CD36 family protein	0.0109	0.1643	0.3216
Schistosoma mansoni	ets-related	0.0265	0.5108	0.5108
Onchocerca volvulus		0.0047	0.0266	0.0616
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Schistosoma mansoni	gabp alpha	0.0087	0.1166	0.1166
Echinococcus multilocularis	hormone sensitive lipase	0.0486	1	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0	0.5
Echinococcus granulosus	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.431	0.431
Echinococcus granulosus	GA binding protein alpha chain	0.0087	0.1166	0.1166
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0442	0.0442
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0208	0.0208
Echinococcus granulosus	lysosome membrane protein 2	0.0109	0.1643	0.1643
Echinococcus granulosus	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Echinococcus multilocularis	GA binding protein alpha chain	0.0087	0.1166	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0058	0.0058
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0442	0.0864
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0	0.5
Brugia malayi	hypothetical protein	0.0041	0.0141	0.0276
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0486	1	1
Brugia malayi	Pre-SET motif family protein	0.0202	0.3701	0.7244
Mycobacterium leprae	conserved hypothetical protein	0.0035	0	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.415	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0208	0.0208
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0208	0.0208
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0208	0.0208
Schistosoma mansoni	cd36 antigen	0.0041	0.0141	0.0141
Plasmodium vivax	hypothetical protein, conserved	0.0035	0	0.5
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0109	0.1643	0.1643
Mycobacterium ulcerans	beta-lactamase	0.0035	0	0.5
Schistosoma mansoni	CD36-like class B scavenger receptor	0.0109	0.1643	0.1643
Schistosoma mansoni	hypothetical protein	0.0047	0.0266	0.0266
Echinococcus multilocularis	lysosome membrane protein 2	0.0109	0.1643	0.1643
Toxoplasma gondii	ABC1 family protein	0.0035	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

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: CHEMBL1421947

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 1308227