TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 464.946 | Formula: C28H21ClN4O
H donors: 1 H acceptors: 2 LogP: 5.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=c1[nH]c2ccccc2n2c1c(nc2c1ccc[n+](c1)Cc1ccccc1)c1ccccc1.[Cl-]
InChi: 1S/C28H20N4O.ClH/c33-28-26-25(21-12-5-2-6-13-21)30-27(32(26)24-16-8-7-15-23(24)29-28)22-14-9-17-31(19-22)18-20-10-3-1-4-11-20;/h1-17,19H,18H2;1H
InChiKey: XGVGOEIUXUBDFQ-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
Echinococcus granulosus	nAChR subunit	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Entamoeba histolytica	hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0137	0.3312	0.3312
Echinococcus granulosus	glycine receptor subunit beta	0.0012	0.0144	0.0144
Schistosoma mansoni	nAChR subunit	0.0012	0.0144	0.0144
Onchocerca volvulus		0.0012	0.0144	0.0316
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0472	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0065	0.0065
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3104	0.3104
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.02	0.4924	0.4924
Brugia malayi	RNA recognition motif domain containing protein	0.0128	0.3104	0.3104
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0012	0.0144	0.0144
Onchocerca volvulus		0.0009	0.0065	0.0142
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0472	0.5
Loa Loa (eye worm)	STE/STE20/TAO protein kinase	0.0399	1	1
Onchocerca volvulus		0.0012	0.0144	0.0316
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0065	0.0065
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0012	0.0144	0.0144
Brugia malayi	latrophilin 2 splice variant baaae	0.0137	0.3312	0.3312
Schistosoma mansoni	nAChR subunit	0.0012	0.0144	0.0144
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0012	0.0144	0.0144
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0012	0.0144	0.0144
Loa Loa (eye worm)	TAR-binding protein	0.0128	0.3104	0.3104
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.02	0.4924	0.4924
Onchocerca volvulus		0.0012	0.0144	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0063	0.1443	0.1443
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0128	0.3104	0.3104
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3104	0.3104
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0065	0.0065
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0012	0.0144	0.0144
Brugia malayi	hypothetical protein	0.0025	0.0472	0.0472
Leishmania major	hypothetical protein, conserved	0.0025	0.0472	0.5
Brugia malayi	hypothetical protein	0.0009	0.0065	0.0065
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0472	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0063	0.1443	0.1443
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0065	0.0065
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0065	0.0065
Brugia malayi	Calcitonin receptor-like protein seb-1	0.02	0.4924	0.4924
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0012	0.0144	0.0144
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0012	0.0144	0.0144
Loa Loa (eye worm)	LGC-31 protein	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0472	0.0472
Echinococcus multilocularis	glycine receptor subunit beta	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0472	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0012	0.0144	0.0144
Echinococcus multilocularis	glycine receptor subunit beta	0.0012	0.0144	0.0144
Brugia malayi	Serine/threonine-protein kinase SULU	0.0399	1	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0472	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0186	0.457	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0063	0.1443	0.1443
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0012	0.0144	0.0144
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0012	0.0144	0.0144
Echinococcus multilocularis	GPCR, family 2	0.0063	0.1443	0.1443
Schistosoma mansoni	dishevelled	0.0009	0.0065	0.0065
Onchocerca volvulus		0.0012	0.0144	0.0316
Brugia malayi	hypothetical protein	0.0016	0.0245	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Brugia malayi	excitatory GABA receptor EXP-1A	0.0012	0.0144	0.0144
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0119	0.0119
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0012	0.0144	0.0144
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0012	0.0144	0.0144
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0012	0.0144	0.0144
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0012	0.0144	0.0144
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0012	0.0144	0.0144
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0065	0.0065
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0012	0.0144	0.0144
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0065	0.0065
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0012	0.0144	0.0144
Onchocerca volvulus		0.0012	0.0144	0.0316
Schistosoma mansoni	dishevelled	0.0009	0.0065	0.0065
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0012	0.0144	0.0144
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0065	0.0142
Schistosoma mansoni	nAChR subunit	0.0012	0.0144	0.0144
Onchocerca volvulus		0.0012	0.0144	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0063	0.1443	0.1443
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0065	0.0065
Brugia malayi	N-terminal motif family protein	0.0186	0.457	0.457
Loa Loa (eye worm)	RNA binding protein	0.0128	0.3104	0.3104
Onchocerca volvulus	Putative nachr subunit	0.0012	0.0144	0.0316
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0065	0.0065
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0012	0.0144	0.0144
Brugia malayi	TAR-binding protein	0.0128	0.3104	0.3104
Brugia malayi	hypothetical protein	0.0009	0.0065	0.0065
Echinococcus granulosus	tar DNA binding protein	0.0128	0.3104	0.3104
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0472	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.02	0.4924	0.4924
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Schistosoma mansoni	hypothetical protein	0.0011	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0137	0.3312	0.3312
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0065	0.0065
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0065	0.0065
Echinococcus multilocularis	tar DNA binding protein	0.0128	0.3104	0.3104
Schistosoma mansoni	dep domain containing protein	0.0009	0.0065	0.0065
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0065	0.0065
Schistosoma mansoni	hypothetical protein	0.0063	0.1443	0.1443
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0012	0.0144	0.0144
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0065	0.0065
Echinococcus granulosus	serine:threonine protein kinase TAO1	0.0399	1	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0012	0.0144	0.0144
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0065	0.0065
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0065	0.0065
Loa Loa (eye worm)	ACC-1 protein	0.0012	0.0144	0.0144
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0012	0.0144	0.0144
Schistosoma mansoni	nAChR subunit	0.0012	0.0144	0.0144
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0065	0.0065
Brugia malayi	Cation transporter family protein	0.0012	0.0144	0.0144
Echinococcus granulosus	GPCR family 2	0.0063	0.1443	0.1443
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0063	0.1443	0.1443
Loa Loa (eye worm)	hypothetical protein	0.0186	0.457	0.457
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3104	0.3104
Echinococcus multilocularis	serine:threonine protein kinase TAO1	0.0399	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0063	0.1443	0.1443
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0012	0.0144	0.0144
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0012	0.0144	0.0144
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0012	0.0144	0.0144
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0012	0.0144	0.0144
Schistosoma mansoni	hypothetical protein	0.0063	0.1443	0.1443
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Loa Loa (eye worm)	ACC-1 protein	0.0012	0.0144	0.0144
Brugia malayi	Cation transporter family protein	0.0012	0.0144	0.0144
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0012	0.0144	0.0144
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0065	0.0065
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0012	0.0144	0.0144
Schistosoma mansoni	nAChR subunit	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0012	0.0144	0.0144
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0012	0.0144	0.0144
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0012	0.0144	0.0144
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0012	0.0144	0.0144
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3104	0.3104
Brugia malayi	DIX domain containing protein	0.0009	0.0065	0.0065
Echinococcus multilocularis	nAChR subunit	0.0012	0.0144	0.0144
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0144	0.0144
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0065	0.0065
Schistosoma mansoni	hypothetical protein	0.0063	0.1443	0.1443
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0012	0.0144	0.0144
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0012	0.0144	0.0144
Echinococcus granulosus	glycine receptor subunit beta	0.0012	0.0144	0.0144
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0012	0.0144	0.0144
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0012	0.0144	0.0144
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0472	0.5
Schistosoma mansoni	nAChR subunit	0.0012	0.0144	0.0144
Brugia malayi	Latrophilin receptor protein 2	0.0063	0.1443	0.1443
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3104	0.3104
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0012	0.0144	0.0144
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0012	0.0144	0.0144
Schistosoma mansoni	serine/threonine protein kinase	0.0399	1	1
Brugia malayi	RNA binding protein	0.0128	0.3104	0.3104
Schistosoma mansoni	hypothetical protein	0.0063	0.1443	0.1443
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0065	0.0065
Schistosoma mansoni	nAChR subunit	0.0012	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1443	0.1443
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0012	0.0144	0.0144
Brugia malayi	Cation transporter family protein	0.0012	0.0144	0.0144

Activities

Activity type	Activity value	Assay description	Source	Reference
LD50 (ADMET)	= 65.7 mg kg-1	Acute toxicity in ip dosed mouse	ChEMBL.	23811259
MIC (functional)	= 62.5 ug ml-1	Antifungal activity against Candida albicans 885-653 measured every 24 hrs for 14 days by conventional dilution method	ChEMBL.	23811259
MIC (functional)	> 500 ug ml-1	Antibacterial activity against Escherichia coli F-50 measured every 24 hrs for 5 days by conventional dilution method	ChEMBL.	23811259

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: CHEMBL2407167

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 1769516