TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 357.834 | Formula: C19H20ClN3O2
H donors: 0 H acceptors: 3 LogP: 3.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CC1)OC1CCN(CC1)c1ccc(nn1)c1ccccc1Cl
InChi: 1S/C19H20ClN3O2/c20-16-4-2-1-3-15(16)17-7-8-18(22-21-17)23-11-9-14(10-12-23)25-19(24)13-5-6-13/h1-4,7-8,13-14H,5-6,9-12H2
InChiKey: SZDHJGJMSARXNH-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 multilocularis	atpase aaa+ type core atpase aaa type core	0.0741	0.2599	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0055	0.0086	0.058
Giardia lamblia	Fructose-bisphosphate aldolase	0.0267	0.0864	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0092	0.0487
Loa Loa (eye worm)	heterochromatin protein 1	0.0064	0.0119	0.0628
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0605	0.2102	0.2061
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0055	0.0086	0.0309
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0291	0.095	0.0883
Trichomonas vaginalis	chromobox protein, putative	0.0064	0.0119	0.0851
Trypanosoma brucei	carbonic anhydrase-like protein	0.0056	0.0092	0.0063
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0365	0.122	0.1159
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.1864	0.6708	0.6771
Loa Loa (eye worm)	beta-lactamase	0.0055	0.0086	0.0456
Echinococcus multilocularis	survival motor neuron protein 1	0.0216	0.0677	0.2587
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0054	0.0083	0.0295
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0365	0.122	0.1159
Echinococcus granulosus	biogenic amine 5HT receptor	0.0549	0.1896	1
Echinococcus multilocularis	carbonic anhydrase	0.0056	0.0092	0.0332
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0086	0.0456
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0054	0.0083	0.0436
Brugia malayi	beta-lactamase family protein	0.0055	0.0086	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0092	0.0487
Brugia malayi	beta-lactamase family protein	0.0055	0.0086	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0086	0.0456
Echinococcus granulosus	carbonic anhydrase	0.0056	0.0092	0.0455
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0056	0.0092	0.0886
Echinococcus multilocularis	lysine specific demethylase 5A	0.0054	0.0083	0.0295
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0054	0.0083	0.0436
Treponema pallidum	penicillin-binding protein (pbp-3)	0.1264	0.4513	0.3994
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0055	0.0086	0.0456
Schistosoma mansoni	carbonic anhydrase-related	0.0056	0.0092	0.0487
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.1864	0.6708	0.6771
Brugia malayi	hypothetical protein	0.0216	0.0677	0.6494
Trichomonas vaginalis	D-aminoacylase, putative	0.0055	0.0086	0.058
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0056	0.0092	0.0063
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.2727	0.9864	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0267	0.0864	0.7039
Schistosoma mansoni	hypothetical protein	0.0044	0.0047	0.025
Echinococcus granulosus	chromobox protein 1	0.0064	0.0119	0.0596
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.2764	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0365	0.122	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0056	0.0092	0.0886
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0046	0.0053	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0053	0.0278
Schistosoma mansoni	chromobox protein	0.0064	0.0119	0.0628
Trichomonas vaginalis	D-aminoacylase, putative	0.0055	0.0086	0.058
Trichomonas vaginalis	penicillin-binding protein, putative	0.0055	0.0086	0.058
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0086	0.0456
Brugia malayi	jmjC domain containing protein	0.0054	0.0083	0.0794
Brugia malayi	Heterochromatin protein 1	0.0064	0.0119	0.1142
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0086	0.0456
Echinococcus granulosus	lysine specific demethylase 5A	0.0054	0.0083	0.0404
Trichomonas vaginalis	chromobox protein, putative	0.0064	0.0119	0.0851
Schistosoma mansoni	survival motor neuron protein	0.0044	0.0047	0.025
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0131	0.0364	0.0284
Onchocerca volvulus		0.0055	0.0086	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0054	0.0083	0.0436
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0055	0.0086	0.0829
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0267	0.0864	0.7039
Trichomonas vaginalis	D-aminoacylase, putative	0.0055	0.0086	0.058
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0365	0.122	0.1159
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0365	0.122	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0086	0.0456
Echinococcus granulosus	carbonic anhydrase II	0.0056	0.0092	0.0455
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0267	0.0864	1
Toxoplasma gondii	hypothetical protein	0.0056	0.0092	1
Onchocerca volvulus		0.0044	0.0047	0.4403
Loa Loa (eye worm)	hypothetical protein	0.0549	0.1896	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0365	0.122	0.039
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0056	0.0092	0.0487
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0267	0.0864	0.7039
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0131	0.0364	0.0284
Echinococcus granulosus	carbonic anhydrase	0.0056	0.0092	0.0455
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0056	0.0092	0.0886
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0046	0.0053	0.0506
Schistosoma mansoni	carbonic anhydrase-related	0.0056	0.0092	0.0487
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0316	0.1043	1
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1043	0.5499
Treponema pallidum	penicillin-binding protein (pbp-1)	0.2764	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0017	0.0088
Mycobacterium ulcerans	lipoprotein LpqF	0.0291	0.095	0.0883
Schistosoma mansoni	hypothetical protein	0.0056	0.0092	0.0487
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0267	0.0864	0.7039
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0044	0.0047	0.0454
Brugia malayi	hypothetical protein	0.0033	0.0006	0.0061
Schistosoma mansoni	transcription factor LCR-F1	0.0033	0.0006	0.0034
Leishmania major	C-8 sterol isomerase-like protein	0.0316	0.1043	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0046	0.0053	0.0506
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0056	0.0092	0.0886
Schistosoma mansoni	jumonji domain containing protein	0.0054	0.0083	0.0436
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0056	0.0092	0.0063
Plasmodium falciparum	carbonic anhydrase	0.0056	0.0092	0.5
Echinococcus multilocularis	chromobox protein 1	0.0064	0.0119	0.0435
Echinococcus granulosus	chromobox protein 1	0.0064	0.0119	0.0596
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.035	0.1166	0.1104
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0549	0.1896	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0267	0.0864	0.7039
Brugia malayi	beta-lactamase	0.0055	0.0086	0.0829
Leishmania major	carbonic anhydrase-like protein	0.0056	0.0092	0.0063
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0267	0.0864	0.7039
Trichomonas vaginalis	chromobox protein, putative	0.0038	0.0027	0.0082
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0055	0.0086	0.0456
Brugia malayi	chromobox protein homolog 3	0.0036	0.0017	0.016
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0477	0.2516
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.2727	0.9864	1
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1264	0.4513	0.4527
Echinococcus multilocularis	serotonin receptor	0.0549	0.1896	0.729
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0056	0.0092	0.0886
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0365	0.122	0.1159
Echinococcus multilocularis	carbonic anhydrase	0.0056	0.0092	0.0332
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0316	0.1043	1
Plasmodium vivax	hypothetical protein, conserved	0.0055	0.0086	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0006	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0092	0.0487
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0056	0.0092	0.0487
Onchocerca volvulus		0.0055	0.0086	1
Brugia malayi	jmjC domain containing protein	0.0054	0.0083	0.0794
Echinococcus granulosus	beta LACTamase domain containing family member	0.0055	0.0086	0.0424
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.1864	0.6708	0.6771
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0131	0.0364	0.0284
Trypanosoma brucei	beta lactamase	0.0291	0.095	0.9028
Loa Loa (eye worm)	hypothetical protein	0.0549	0.1896	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0267	0.0864	0.7039
Loa Loa (eye worm)	hypothetical protein	0.0216	0.0677	0.3571
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0054	0.0083	0.0404
Loa Loa (eye worm)	carbonic anhydrase 3	0.0056	0.0092	0.0487
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0056	0.0092	0.0886
Schistosoma mansoni	carbonic anhydrase-related	0.0056	0.0092	0.0487
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0267	0.0864	0.7039
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0291	0.095	0.0883
Echinococcus granulosus	survival motor neuron protein 1	0.0216	0.0677	0.3549
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0055	0.0086	0.0456
Onchocerca volvulus		0.0055	0.0086	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0086	0.0456
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0316	0.1043	1
Echinococcus multilocularis	carbonic anhydrase II	0.0056	0.0092	0.0332
Schistosoma mansoni	carbonic anhydrase	0.0056	0.0092	0.0487
Echinococcus multilocularis	serotonin receptor	0.0549	0.1896	0.729
Echinococcus granulosus	carbonic anhydrase	0.0056	0.0092	0.0455
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0056	0.0092	0.0487
Echinococcus multilocularis	chromobox protein 1	0.0064	0.0119	0.0435
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0056	0.0092	0.0886
Schistosoma mansoni	chromobox protein	0.0064	0.0119	0.0628
Echinococcus multilocularis	carbonic anhydrase	0.0056	0.0092	0.0332
Trichomonas vaginalis	esterase, putative	0.0055	0.0086	0.058
Trichomonas vaginalis	chromobox protein, putative	0.0038	0.0027	0.0082
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0056	0.0092	0.0487
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.2727	0.9864	1
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0605	0.2102	0.2061
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0027	0.1423
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0267	0.0864	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 71 mg kg-1	Evaluated for Bicuculline-induced lethality (anticonvulsant activity) when administered orally in mice.	ChEMBL.	3950916
ED50 (functional)	= 71 mg kg-1	Evaluated for Bicuculline-induced lethality (anticonvulsant activity) when administered orally in mice.	ChEMBL.	3950916
ED50 (functional)	= 92 mg kg-1	Evaluated for Bicuculline-induced seizures (anticonvulsant activity) when administered orally in mice.	ChEMBL.	3950916
ED50 (functional)	= 92 mg kg-1	Evaluated for Bicuculline-induced seizures (anticonvulsant activity) when administered orally in mice.	ChEMBL.	3950916
Protected (functional)	= 0 %	Evaluated for the sedative property by the rotorod test at 100 mg/kg.	ChEMBL.	3950916
Protected (functional)	= 0 %	Evaluated for the sedative property by the rotorod test at 100 mg/kg.	ChEMBL.	3950916
Protected (functional)	= 60 %	Anticonvulsant activity when administered 100 mg/kg orally in mice Maximal electroshock (MES)	ChEMBL.	3950916
Protected (functional)	= 60 %	Anticonvulsant activity when administered 100 mg/kg orally in mice Maximal electroshock (MES)	ChEMBL.	3950916

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: CHEMBL123714

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 212977