TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 472.797 | Formula: C23H20Cl3N5
H donors: 1 H acceptors: 3 LogP: 7.38 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)n1c(nc2c1ncnc2NC1CCCCC1)c1ccc(cc1Cl)Cl
InChi: 1S/C23H20Cl3N5/c24-14-6-9-17(10-7-14)31-22(18-11-8-15(25)12-19(18)26)30-20-21(27-13-28-23(20)31)29-16-4-2-1-3-5-16/h6-13,16H,1-5H2,(H,27,28,29)
InChiKey: ICLCHVCUUGMJML-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	Cannabinoid CB1 receptor	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 1 (brain)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858

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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0014	0.0113
Brugia malayi	hypothetical protein	0.012	0.0452	0.3662
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.0271	0.0271
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0167	0.0478
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0014	0.0113
Entamoeba histolytica	hypothetical protein	0.0075	0.0271	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0007	0.0001	0.0003
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0014	0.004
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0008	0.0029
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0014	0.0014
Schistosoma mansoni	hypothetical protein	0.0359	0.1405	0.4021
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1235	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0035	0.0035
Echinococcus granulosus	geminin	0.0359	0.1405	0.5062
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0014	0.0113
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0014	0.0113
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0009	0.0008	0.0008
Schistosoma mansoni	hypothetical protein	0.0015	0.0035	0.0099
Echinococcus multilocularis	muscleblind protein 1	0.0316	0.1235	0.1235
Loa Loa (eye worm)	hypothetical protein	0.012	0.0452	0.3662
Echinococcus granulosus	GPCR family 2	0.0015	0.0035	0.0125
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0014	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0024	0.0197
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0014	0.0014
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0014	0.0113
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0014	0.0113
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0014	0.0113
Echinococcus multilocularis	muscleblind protein	0.0316	0.1235	0.1235
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0014	0.005
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0008	0.0008
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0014	0.0113
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0008	0.0023
Entamoeba histolytica	hypothetical protein	0.0075	0.0271	0.5
Brugia malayi	hypothetical protein	0.0025	0.0071	0.0579
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0014	0.005
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.0271	0.0776
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0008	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0168	0.136
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0106	0.086
Schistosoma mansoni	hypothetical protein	0.0075	0.0271	0.0776
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0009	0.0008	0.0008
Brugia malayi	steroid hormone receptor	0.001	0.0014	0.0113
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0035	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1235	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0008	0.0023
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0014	0.005
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0014	0.005
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0008	0.0065
Echinococcus granulosus	tumor protein p63	0.0702	0.2776	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0014	0.004
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0008	0.0023
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0014	0.0113
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0106	0.086
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0035	0.028
Schistosoma mansoni	hypothetical protein	0.0015	0.0035	0.0099
Loa Loa (eye worm)	hypothetical protein	0.001	0.0014	0.0113
Loa Loa (eye worm)	hypothetical protein	0.001	0.0014	0.0113
Schistosoma mansoni	hypothetical protein	0.0359	0.1405	0.4021
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0127	0.103
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0009	0.0008	0.0029
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0014	0.0113
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0151	0.122
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0383	0.3101
Schistosoma mansoni	hypothetical protein	0.0015	0.0035	0.0099
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0024	0.007
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0017	0.0017
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0071	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0014	0.004
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0014	0.0113
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.0271	0.0977
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0014	0.0113
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0014	0.004
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0024	0.0024
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0014	0.0014
Brugia malayi	ecdysteroid receptor	0.001	0.0014	0.0113
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0071	0.0579
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0024	0.0088
Schistosoma mansoni	coup transcription factor	0.001	0.0014	0.004
Onchocerca volvulus	Huntingtin homolog	0.012	0.0452	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0139	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0014	0.0113
Loa Loa (eye worm)	hypothetical protein	0.001	0.0014	0.0113
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0008	0.0008
Schistosoma mansoni	hypothetical protein	0.0015	0.0035	0.0099
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0008	0.0023
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0024	0.0088
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0014	0.0113
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0151	0.0543
Entamoeba histolytica	hypothetical protein	0.0075	0.0271	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0014	0.004
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0014	0.004
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0008	0.0029
Echinococcus granulosus	microtubule associated protein 2	0.0676	0.2674	0.9633
Schistosoma mansoni	hypothetical protein	0.0033	0.0106	0.0304
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0014	0.0113
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0008	0.0008
Onchocerca volvulus		0.0103	0.0383	0.842
Brugia malayi	nuclear hormone receptor	0.001	0.0014	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0008	0.0065
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0014	0.0113
Echinococcus multilocularis	microtubule associated protein 2	0.0676	0.2674	0.2674
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0014	0.004
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0071	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0014	0.004
Loa Loa (eye worm)	hypothetical protein	0.012	0.0452	0.3662
Loa Loa (eye worm)	hypothetical protein	0.001	0.0014	0.0113
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0008	0.0029
Echinococcus multilocularis	tumor protein p63	0.0702	0.2776	0.2776
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0014	0.005
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0014	0.005
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0071	1
Echinococcus multilocularis	geminin	0.0359	0.1405	0.1405
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0035	0.028
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0008	0.0023
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0008	0.0029
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0168	0.136
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0014	0.0014
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0035	0.0125
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0014	0.0113
Brugia malayi	hypothetical protein	0.0016	0.0037	0.0296
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0014	0.0113
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0035	0.0035
Loa Loa (eye worm)	hypothetical protein	0.001	0.0014	0.0113
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0167	0.0478
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0014	0.004
Brugia malayi	nuclear receptor NHR-88	0.001	0.0014	0.0113
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0071	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0014	0.0113
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0071	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0676	0.2674	0.7652
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0035	0.0035
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0008	0.0065
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0024	0.0024
Brugia malayi	hypothetical protein	0.0075	0.0271	0.2196
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0071	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0024	0.007
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0071	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0168	0.136
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0035	0.028
Leishmania major	hypothetical protein, conserved	0.0025	0.0071	1
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0014	0.004
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0024	0.0197
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0014	0.005
Echinococcus granulosus	muscleblind protein	0.0316	0.1235	0.4451
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0014	0.0014
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0014	0.0113
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0009	0.0008	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0035	0.028
Schistosoma mansoni	serine/threonine protein kinase	0.0882	0.3494	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0014	0.0113
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0168	0.136
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0014	0.0113
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0014	0.004
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0008	0.0023
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0014	0.0113
Onchocerca volvulus	Huntingtin homolog	0.012	0.0452	1
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0014	0.005
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0151	0.122
Schistosoma mansoni	60S ribosomal protein L21	0.0007	0.0001	0.0003
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0139	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0014	0.0113
Loa Loa (eye worm)	hypothetical protein	0.001	0.0014	0.0113
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0017	0.0062
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0014	0.0014
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0151	0.0151
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0014	0.005
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0014	0.0014
Entamoeba histolytica	hypothetical protein	0.0075	0.0271	0.5
Brugia malayi	Muscleblind-like protein	0.0316	0.1235	1
Schistosoma mansoni	hypothetical protein	0.0011	0.0017	0.0049
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0014	0.0113
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0014	0.004
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0014	0.0014
Schistosoma mansoni	cellular tumor antigen P53	0.0103	0.0383	0.1096

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 3 uM	Inhibition of human ERG	ChEMBL.	19102698
Ki (functional)	= 1.5 nM	Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay	ChEMBL.	19102698
Ki (binding)	= 7.1 nM	Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells	ChEMBL.	19102698
Ki (binding)	= 12 nM	Displacement of [3H]SR141716A from CB1 receptor in rat brain	ChEMBL.	19102698

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: CHEMBL524087

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 1023775