TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 588.029 | Formula: C31H27ClFN5O4
H donors: 0 H acceptors: 4 LogP: 4.62 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1.CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F
InChi: 1S/C16H13ClN2O.C15H14FN3O3/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h2-9H,10H2,1H3;4-6,8H,3,7H2,1-2H3
InChiKey: OKBDKXNUJDSPDX-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	Jumonji AT rich interactive domain 1B	0.0016	0.053	0.053
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0021	0.1167	0.1167
Schistosoma mansoni	jumonji domain containing protein	0.006	0.5735	0.7286
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0907	0.5
Schistosoma mansoni	nAChR subunit	0.0021	0.1167	0.1483
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0095	1	1
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0021	0.1167	0.1167
Schistosoma mansoni	nAChR subunit	0.0021	0.1167	0.1483
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Echinococcus multilocularis	phd:f box containing protein	0.0016	0.053	0.053
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0021	0.1167	0.1167
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0021	0.1167	0.1167
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0021	0.1167	0.1483
Onchocerca volvulus		0.0021	0.1167	0.1544
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0021	0.1167	0.1167
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.006	0.5735	0.5735
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0021	0.1167	0.1167
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0021	0.1167	0.1205
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0021	0.1167	0.1167
Echinococcus multilocularis	jumonji domain containing 1A	0.0016	0.053	0.053
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0907	0.0907
Echinococcus granulosus	JmjC domain containing protein 4	0.0016	0.053	0.053
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0016	0.053	0.0673
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0907	0.0936
Schistosoma mansoni	jun-related protein	0.0077	0.7871	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.006	0.5735	0.5735
Echinococcus multilocularis	JmjC domain containing protein 4	0.0016	0.053	0.053
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Brugia malayi	jmjC domain containing protein	0.0016	0.053	0.053
Onchocerca volvulus		0.0021	0.1167	0.1544
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0021	0.1167	0.1167
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0021	0.1167	0.1483
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0021	0.1167	0.1167
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0021	0.1167	0.1167
Schistosoma mansoni	phosphatidylserine receptor	0.0016	0.053	0.0673
Brugia malayi	jmjC domain containing protein	0.006	0.5735	0.5735
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Schistosoma mansoni	phd/f-box containing protein	0.0016	0.053	0.0673
Brugia malayi	jmjC domain containing protein	0.0016	0.053	0.053
Schistosoma mansoni	jumonji domain containing protein	0.0016	0.053	0.0673
Loa Loa (eye worm)	hypothetical protein	0.0016	0.053	0.0547
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0021	0.1167	0.1167
Onchocerca volvulus		0.0075	0.756	1
Onchocerca volvulus		0.0021	0.1167	0.1544
Echinococcus granulosus	nAChR subunit	0.0021	0.1167	0.1167
Loa Loa (eye worm)	jmjC domain-containing protein	0.0016	0.053	0.0547
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0907	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0021	0.1167	0.1205
Schistosoma mansoni	jumonji/arid domain-containing protein	0.006	0.5735	0.7286
Brugia malayi	Cation transporter family protein	0.0021	0.1167	0.1167
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0021	0.1167	0.1205
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Loa Loa (eye worm)	hypothetical protein	0.0016	0.053	0.0547
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0021	0.1167	0.1167
Loa Loa (eye worm)	ACC-1 protein	0.0021	0.1167	0.1205
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0021	0.1167	0.1167
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0907	0.0907
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0021	0.1167	0.1167
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0021	0.1167	0.1205
Toxoplasma gondii	exonuclease III APE	0.0019	0.0907	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0021	0.1167	0.1167
Echinococcus granulosus	phd:f box containing protein	0.0016	0.053	0.053
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0907	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0021	0.1167	0.1167
Echinococcus multilocularis	lysine specific demethylase 6a	0.0016	0.053	0.053
Schistosoma mansoni	ap endonuclease	0.0019	0.0907	0.1152
Onchocerca volvulus		0.0021	0.1167	0.1544
Schistosoma mansoni	nAChR subunit	0.0021	0.1167	0.1483
Echinococcus multilocularis	glycine receptor subunit beta	0.0021	0.1167	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0021	0.1167	0.1167
Echinococcus granulosus	jumonji domain containing 1A	0.0016	0.053	0.053
Brugia malayi	Cation transporter family protein	0.0021	0.1167	0.1167
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0021	0.1167	0.1167
Schistosoma mansoni	nAChR subunit	0.0021	0.1167	0.1483
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0021	0.1167	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0907	0.5
Schistosoma mansoni	nAChR subunit	0.0021	0.1167	0.1483
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0021	0.1167	0.1167
Onchocerca volvulus		0.0021	0.1167	0.1544
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0021	0.1167	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0021	0.1167	0.1167
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0021	0.1167	0.1205
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0021	0.1167	0.1167
Loa Loa (eye worm)	LGC-31 protein	0.0021	0.1167	0.1205
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Echinococcus multilocularis	glycine receptor subunit beta	0.0021	0.1167	0.1167
Schistosoma mansoni	jumonji/arid domain-containing protein	0.006	0.5735	0.7286
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0021	0.1167	0.1167
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0907	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0907	0.0907
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Echinococcus granulosus	jun protein	0.0095	1	1
Brugia malayi	hypothetical protein	0.0075	0.756	0.756
Schistosoma mansoni	hypothetical protein	0.0077	0.7871	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.5735	0.5919
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Schistosoma mansoni	ap endonuclease	0.0019	0.0907	0.1152
Loa Loa (eye worm)	ACC-1 protein	0.0021	0.1167	0.1205
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0907	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0021	0.1167	0.1167
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0021	0.1167	0.1167
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0021	0.1167	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Echinococcus multilocularis	nAChR subunit	0.0021	0.1167	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Onchocerca volvulus		0.0021	0.1167	0.1544
Onchocerca volvulus	Putative nachr subunit	0.0021	0.1167	0.1544
Echinococcus granulosus	lysine specific demethylase 5A	0.006	0.5735	0.5735
Echinococcus multilocularis	jun protein	0.0095	1	1
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0021	0.1167	0.1167
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0021	0.1167	0.1483
Brugia malayi	jmjC domain containing protein	0.0016	0.053	0.053
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0021	0.1167	0.1167
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0021	0.1167	0.1483
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0907	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Loa Loa (eye worm)	hypothetical protein	0.0093	0.9689	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0021	0.1167	0.1167
Brugia malayi	Cation transporter family protein	0.0021	0.1167	0.1167
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0021	0.1167	0.1167
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0907	1
Echinococcus granulosus	glycine receptor subunit beta	0.0021	0.1167	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0016	0.053	0.0547
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0907	0.5
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0907	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0907	0.5
Echinococcus granulosus	lysine specific demethylase 6a	0.0016	0.053	0.053
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0016	0.053	0.053
Echinococcus granulosus	glycine receptor subunit beta	0.0021	0.1167	0.1167
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0021	0.1167	0.1483
Brugia malayi	excitatory GABA receptor EXP-1A	0.0021	0.1167	0.1167
Schistosoma mansoni	nAChR subunit	0.0021	0.1167	0.1483
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0907	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0095	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.006	0.5735	0.5735
Loa Loa (eye worm)	jmjC domain-containing protein	0.0016	0.053	0.0547
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0907	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Loa Loa (eye worm)	jmjC domain-containing protein	0.0016	0.053	0.0547
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0021	0.1167	0.1167
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0021	0.1167	0.1205
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0021	0.1167	0.1483
Brugia malayi	jmjC domain containing protein	0.0016	0.053	0.053
Schistosoma mansoni	nAChR subunit	0.0021	0.1167	0.1483
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0907	1
Schistosoma mansoni	protein phosphatase 2C	0.0016	0.053	0.0673
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0021	0.1167	0.1167
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0021	0.1167	0.1167
Brugia malayi	jmjC domain containing protein	0.006	0.5735	0.5735
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0021	0.1167	0.1167
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0021	0.1167	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1167	0.1205
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0021	0.1167	0.1167

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 20 %	Percent anticonvulsant activity of the compound against pentylenetetrazole (PTZ)-induced attacks at 100 mg/kg peroral dose	ChEMBL.	12477354
Activity (functional)	= 20 %	Percent anticonvulsant activity of the compound against pentylenetetrazole (PTZ)-induced attacks at 100 mg/kg peroral dose	ChEMBL.	12477354
Activity (functional)	= 107 %	Anxiolytic activity in mice using light-dark box and % time spent in light was reported at 100 mg/kg peroral dose	ChEMBL.	12477354
Activity (functional)	= 107 %	Anxiolytic activity in mice using light-dark box and % time spent in light was reported at 100 mg/kg peroral dose	ChEMBL.	12477354
Activity (functional)	= 154.8 %	Anxiolytic activity in mice using light-dark box and % time spent in light was reported at 30 mg/kg peroral dose	ChEMBL.	12477354
Activity (functional)	= 154.8 %	Anxiolytic activity in mice using light-dark box and % time spent in light was reported at 30 mg/kg peroral dose	ChEMBL.	12477354
Atttacks (functional)	= 14.2 %	Anticonvulsant activity against PTZ induced atacks at 100 mg/kg dose Flumazenil and 0.3 mg/kg Diazepam	ChEMBL.	10377227
Atttacks (functional)	= 14.2 %	Anticonvulsant activity against PTZ induced atacks at 100 mg/kg dose Flumazenil and 0.3 mg/kg Diazepam	ChEMBL.	10377227
No. of crosses (functional)	= 18.6	Antianxiety activity was measured based on light/dark box thus calculated no of crosses of mice at 100 mg/kg dose Flumazenil and 1 mg/kg Diazepam	ChEMBL.	10377227
No. of falls (functional)	= 0.4	Motor coordination of mouse as number of falls in 30 sec was reported after 100 mg/kg peroral dose using rotorod test	ChEMBL.	12477354
No. of falls (functional)	= 0.46	Muscle relaxant effect measured by rota-rod test at 100 mg/kg dose Flumazenil and 0.3 mg/kg Diazepam	ChEMBL.	10377227
No. of transfers (functional)	= 15.6	Anxiolytic activity in mice using light-dark box and no. of transfers between compartments were reported at 100 mg/kg peroral dose	ChEMBL.	12477354
No. of transfers (functional)	= 23	Anxiolytic activity in mice using light-dark box and no. of transfers between compartments were reported at 30 mg/kg peroral dose	ChEMBL.	12477354
Time in flight (functional)	= 104.1 %	Antianxiety activity was measured based on light/dark box thus calculated % time in light of mice at 100 mg/kg dose Flumazenil and 1 mg/kg Diazepam	ChEMBL.	10377227
Time in flight (functional)	= 104.1 %	Antianxiety activity was measured based on light/dark box thus calculated % time in light of mice at 100 mg/kg dose Flumazenil and 1 mg/kg Diazepam	ChEMBL.	10377227

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: CHEMBL68606

Bibliographic References

2 literature references were 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 113534