TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.871 | Formula: C22H19ClFN5O
H donors: 1 H acceptors: 3 LogP: 3.61 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cn1)[C@@]1(N=C(N[C@H]1C)c1nccc(c1)C#N)c1ccc(cc1)F.Cl
InChi: 1S/C22H18FN5O.ClH/c1-14-22(16-3-6-18(23)7-4-16,17-5-8-20(29-2)26-13-17)28-21(27-14)19-11-15(12-24)9-10-25-19;/h3-11,13-14H,1-2H3,(H,27,28);1H/t14-,22-;/m0./s1
InChiKey: CNFBQVVFEVRUMX-BADXIMCJSA-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	neuropeptide Y receptor Y5	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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 multilocularis	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
Loa Loa (eye worm)	voltage and ligand gated potassium channel	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
Loa Loa (eye worm)	hypothetical protein	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
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
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	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
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	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
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0686	0.0686
Onchocerca volvulus		0.001	0.1049	1
Schistosoma mansoni	topbp1	0.001	0.1049	0.1049
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.7485	0.8278
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.2515	0.2782
Schistosoma mansoni	voltage-gated potassium channel	0.0007	0.0267	0.0267
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0686	0.0758
Loa Loa (eye worm)	hypothetical protein	0.001	0.1049	0.116
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.1049	0.1255
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.1049	0.1255
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.1643	0.1816
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.001	0.1049	0.116
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.001	0.1049	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.9043	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0686	0.0758
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.1049	0.1255
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.1049	0.417
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.1049	0.417
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.2515	0.2782
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0686	0.0686
Entamoeba histolytica	hypothetical protein	0.0038	0.7485	1
Brugia malayi	isocitrate dehydrogenase	0.0017	0.2515	0.2782
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0686	0.0758
Echinococcus multilocularis	nibrin	0.001	0.1049	0.116
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0686	0.0758
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0.1049	0.1255
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0.2515	1
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.001	0.1049	0.5
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0017	0.2515	1
Brugia malayi	hypothetical protein	0.001	0.1049	0.116
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0009	0.0686	0.082
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.001	0.1049	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0017	0.2515	1
Brugia malayi	hypothetical protein	0.001	0.1049	0.116
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.1049	0.417
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.2515	0.2515
Schistosoma mansoni	60S ribosomal protein L21	0.0007	0.0267	0.0267
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.2515	0.2782
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.9043	1
Brugia malayi	topoisomerase	0.001	0.1049	0.116
Echinococcus multilocularis	replication factor c subunit 1	0.001	0.1049	0.116
Brugia malayi	Pax transcription activation domain interacting protein	0.001	0.1049	0.116
Brugia malayi	DKFZp564C0469 protein	0.001	0.1049	0.116
Loa Loa (eye worm)	hypothetical protein	0.0039	0.7667	0.8478
Schistosoma mansoni	hypothetical protein	0.0038	0.7485	0.7485
Loa Loa (eye worm)	hypothetical protein	0.001	0.1049	0.116
Plasmodium falciparum	replication factor C subunit 1, putative	0.001	0.1049	0.417
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.001	0.1049	0.417
Entamoeba histolytica	hypothetical protein	0.0038	0.7485	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.1643	0.1816
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0009	0.0686	0.0758
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.2515	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0686	0.0758
Plasmodium vivax	replication factor C subunit 1, putative	0.001	0.1049	0.417
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.7485	0.7485
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.2515	1
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0686	0.0686
Giardia lamblia	Replication factor C, subunit 1	0.001	0.1049	1
Schistosoma mansoni	topbp1	0.001	0.1049	0.1049
Trichomonas vaginalis	replication factor C large subunit, putative	0.001	0.1049	0.1255
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.1049	0.1255
Entamoeba histolytica	hypothetical protein	0.0038	0.7485	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0686	0.0758
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.1643	0.1816
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.7485	0.8278
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.2515	0.2782
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0017	0.2515	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.2515	0.2782
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0686	0.0758
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.1049	0.1255
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.2515	1
Trypanosoma cruzi	FHA domain containing protein, putative	0.001	0.1049	0.417
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.1049	0.417
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.1049	0.1255
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0009	0.0686	0.0758
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.2515	0.2782
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0.2515	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0686	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0686	0.0758
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0.1049	0.1255
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0017	0.2515	1
Schistosoma mansoni	DNA ligase IV	0.001	0.1049	0.1049
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0686	0.0686
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.2515	0.2782
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.9043	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.1049	0.116
Toxoplasma gondii	ATPase, AAA family protein	0.001	0.1049	0.417
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.1643	0.1816
Schistosoma mansoni	chromosome transmission fidelity factor	0.001	0.1049	0.1049
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.8357	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.2515	0.2782
Loa Loa (eye worm)	hypothetical protein	0.001	0.1049	0.116
Echinococcus granulosus	replication factor c subunit 1	0.001	0.1049	0.116
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0686	0.0758
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.1049	0.1255
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.9043	1
Echinococcus granulosus	nibrin	0.001	0.1049	0.116
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.8357	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0009	0.0686	0.0758
Schistosoma mansoni	voltage-gated potassium channel	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.1049	0.116
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1643	0.1816
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1643	0.1643
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0686	0.0758
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.2515	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0686	0.0686
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0009	0.0686	0.0758
Brugia malayi	hypothetical protein	0.0038	0.7485	0.8278
Entamoeba histolytica	hypothetical protein	0.0038	0.7485	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1643	0.1643
Loa Loa (eye worm)	hypothetical protein	0.001	0.1049	0.116
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.1643	0.1816
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0009	0.0686	0.082
Treponema pallidum	DNA ligase (lig)	0.001	0.1049	1
Chlamydia trachomatis	DNA ligase	0.001	0.1049	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0686	0.0758

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6300 nM	Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]6-yl]methanesulfonamide from human ERG expressed in HEK293 cells	ChEMBL.	19459652
Ki (binding)	= 1.1 nM	Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells	ChEMBL.	19459652

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: CHEMBL506163

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 1000816