TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.82 | Formula: C19H20ClNO3
H donors: 0 H acceptors: 1 LogP: 3.47 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C(=COC21CCN(CC2)Cc1ccco1)c1ccccc1.Cl
InChi: 1S/C19H19NO3.ClH/c21-18-17(15-5-2-1-3-6-15)14-23-19(18)8-10-20(11-9-19)13-16-7-4-12-22-16;/h1-7,12,14H,8-11,13H2;1H
InChiKey: QSWSAFVQBDQHST-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
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	No references
Homo sapiens	sigma non-opioid intracellular receptor 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051

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
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0.0028	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0383	0.1072
Echinococcus multilocularis	carboxylesterase 5A	0.1311	1	1
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0013	0.0031	0.003
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0221	0.1631	0.1614
Trichomonas vaginalis	guanylate cyclase, putative	0.0013	0.0031	0.0017
Schistosoma mansoni	cpg binding protein	0.0032	0.0173	0.0153
Echinococcus granulosus	neuroligin	0.0221	0.1631	0.163
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0383	0.1696
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0383	0.1696
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0013	0.0028	0.0027
Schistosoma mansoni	BC026374 protein (S09 family)	0.0221	0.1631	0.1614
Plasmodium falciparum	glutathione reductase	0.0037	0.0212	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0132	0.0315
Brugia malayi	glutathione reductase	0.0037	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0445	0.3346	0.3346
Plasmodium falciparum	thioredoxin reductase	0.0037	0.0212	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0013	0.0028	0.0007
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0221	0.1631	0.7644
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0013	0.0031	0.0017
Echinococcus multilocularis	dnaJ subfamily B	0.0428	0.3215	0.3214
Echinococcus granulosus	single minded 2	0.0038	0.0219	0.0218
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0013	0.0031	0.003
Leishmania major	protein kinase, putative	0.0013	0.0031	0.0011
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.0575	0.3411
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0084	0.0575	0.883
Loa Loa (eye worm)	carboxylesterase	0.0221	0.1631	0.163
Trichomonas vaginalis	glutaminase, putative	0.0286	0.2125	1
Leishmania major	trypanothione reductase	0.0037	0.0212	0.0557
Brugia malayi	hypothetical protein	0.0221	0.1631	0.1631
Echinococcus multilocularis	neuroligin	0.0221	0.1631	0.163
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1676	0.1675
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0013	0.0031	0.0017
Brugia malayi	hypoxia-induced factor 1	0.0157	0.1139	0.1139
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.016	0.0159
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0383	0.0364
Trichomonas vaginalis	spcc417.12 protein, putative	0.0221	0.1631	0.7644
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1311	1	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0132	0.2936
Onchocerca volvulus		0.0221	0.1631	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0221	0.1631	0.163
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.0646	0.386
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1631	0.163
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.002	0.0019
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.0646	0.386
Brugia malayi	CXXC zinc finger family protein	0.003	0.016	0.016
Mycobacterium ulcerans	glutaminase	0.0286	0.2125	1
Echinococcus granulosus	acetylcholinesterase	0.1311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0031	0.003
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.0646	0.386
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.0646	1
Echinococcus multilocularis	acetylcholinesterase	0.1311	1	1
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0031	0.0011
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0031	0.0011
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0221	0.1631	0.163
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0031	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0171	0.124	0.124
Echinococcus multilocularis	para nitrobenzyl esterase	0.0221	0.1631	0.163
Trichomonas vaginalis	adenylate cyclase, putative	0.0013	0.0031	0.0017
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0132	0.5655
Brugia malayi	bHLH-PAS transcription factor	0.0038	0.0219	0.0219
Loa Loa (eye worm)	hypothetical protein	0.1311	1	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0.0031	0.0011
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0221	0.1631	0.163
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0.0028	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0221	0.1631	1
Brugia malayi	Carboxylesterase family protein	0.0221	0.1631	0.1631
Onchocerca volvulus		0.0038	0.0219	0.1173
Loa Loa (eye worm)	glutaminase	0.0286	0.2125	0.2125
Mycobacterium ulcerans	putative regulatory protein	0.0038	0.0219	0.0912
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0221	0.1631	1
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1631	0.163
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0221	0.1631	0.1614
Onchocerca volvulus		0.003	0.016	0.0807
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0221	0.1631	0.1614
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.0419	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0132	0.0131
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0383	0.0364
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0.0031	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1631	0.163
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.0575	0.3411
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0212	0.0211
Schistosoma mansoni	cpg binding protein	0.003	0.016	0.014
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1631	0.163
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.3346	1
Brugia malayi	Carboxylesterase family protein	0.0221	0.1631	0.1631
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0212	0.0211
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0013	0.0028	0.0028
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0013	0.0031	0.003
Leishmania major	protein kinase, putative	0.0013	0.0031	0.0011
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0132	0.5655
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0367	0.9527
Onchocerca volvulus		0.0221	0.1631	1
Schistosoma mansoni	cpg binding protein	0.0032	0.0173	0.0153
Echinococcus multilocularis	acetylcholinesterase	0.1311	1	1
Echinococcus granulosus	cpg binding protein	0.0032	0.0173	0.0172
Brugia malayi	PAS domain containing protein	0.0051	0.032	0.032
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.002	0.0019
Loa Loa (eye worm)	hypothetical protein	0.1311	1	1
Echinococcus granulosus	aryl hydrocarbon receptor	0.0013	0.0031	0.003
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0221	0.1631	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0132	0.0315
Echinococcus granulosus	dnaJ subfamily B	0.0428	0.3215	0.3214
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0212	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.3346	1
Echinococcus granulosus	acetylcholinesterase	0.1311	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0221	0.1631	0.1614
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0383	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0383	0.0383
Trichomonas vaginalis	guanylate cyclase, putative	0.0013	0.0031	0.0017
Mycobacterium ulcerans	carboxylesterase, LipT	0.0221	0.1631	0.7644
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0132	0.5655
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0212	1
Echinococcus granulosus	carboxylesterase 5A	0.1311	1	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0.0031	0.0011
Schistosoma mansoni	acetylcholinesterase	0.0221	0.1631	0.1614
Loa Loa (eye worm)	glutaminase 2	0.0286	0.2125	0.2125
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1631	0.163
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0031	0.0017
Onchocerca volvulus		0.0221	0.1631	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0.0028	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.0216	0.0215
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0013	0.0028	0.0027
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0132	0.0315
Schistosoma mansoni	glutaminase	0.0286	0.2125	0.2109
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0013	0.0031	0.0017
Echinococcus multilocularis	transfer RNA-Lys	0.0038	0.0219	0.0218
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0383	0.1696
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.0212	0.1152
Loa Loa (eye worm)	acetylcholinesterase 1	0.1311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1631	0.163
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0009	0.0002	0.0002
Brugia malayi	glutaminase DH11.1	0.0286	0.2125	0.2125
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0383	0.2219
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0013	0.0031	0.003
Mycobacterium tuberculosis	Probable reductase	0.0084	0.0575	0.3411
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0212	0.5192
Brugia malayi	Thioredoxin reductase	0.0037	0.0212	0.0212
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.0575	0.3411
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.0031	0.0017
Schistosoma mansoni	hypothetical protein	0.0428	0.3215	0.3201
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.0575	0.3411
Onchocerca volvulus		0.0221	0.1631	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0132	0.0315
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0031	0.0011
Brugia malayi	Carboxylesterase family protein	0.1311	1	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0157	0.1139	0.1138
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.3346	0.3346
Brugia malayi	Carboxylesterase family protein	0.0221	0.1631	0.1631
Brugia malayi	hypothetical protein	0.0171	0.124	0.124
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.0212	0.0557
Schistosoma mansoni	single-minded	0.0051	0.032	0.0301
Schistosoma mansoni	gliotactin	0.0221	0.1631	0.1614
Brugia malayi	Carboxylesterase family protein	0.0221	0.1631	0.1631
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0013	0.0031	1
Brugia malayi	hypothetical protein	0.0026	0.0132	0.0132
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0383	0.0383
Onchocerca volvulus		0.0221	0.1631	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.3346	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.0216	0.0215
Echinococcus multilocularis	cpg binding protein	0.0032	0.0173	0.0172
Echinococcus granulosus	BC026374 protein S09 family	0.0221	0.1631	0.163
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0009	0.0002	0.0002
Loa Loa (eye worm)	carboxylesterase	0.1311	1	1
Trichomonas vaginalis	adenylate cyclase, type VII, putative	0.0013	0.0031	0.0017
Trypanosoma brucei	trypanothione reductase	0.0037	0.0212	0.0557
Schistosoma mansoni	aryl hydrocarbon receptor	0.0051	0.032	0.0301
Treponema pallidum	NADH oxidase	0.0013	0.0028	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0221	0.1631	0.163
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0.0031	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1631	0.163
Loa Loa (eye worm)	carboxylesterase	0.0221	0.1631	0.163
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.0575	0.3411
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0013	0.0031	0.0017
Brugia malayi	hypothetical protein	0.0017	0.006	0.006

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 90 nM	Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined	ChEMBL.	No reference
Ki (binding)	= 7630 nM	Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]-spiperone	ChEMBL.	No reference

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: CHEMBL559021

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 1055368