TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.861 | Formula: C22H21ClNO-
H donors: 0 H acceptors: 0 LogP: 5.15 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C=CCN1CCC(=CC1)C1=Cc2ccccc2Oc2c1cccc2.[Cl-]
InChi: 1S/C22H21NO.ClH/c1-2-13-23-14-11-17(12-15-23)20-16-18-7-3-5-9-21(18)24-22-10-6-4-8-19(20)22;/h2-11,16H,1,12-15H2;1H/p-1
InChiKey: GLMKPDUMCYEJCP-UHFFFAOYSA-M

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	geminin	0.0172	0.1064	0.1002
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0122	0.0138
Onchocerca volvulus		0.0035	0.0122	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0616	0.1321
Brugia malayi	Ets-domain containing protein	0.0078	0.0413	0.0975
Schistosoma mansoni	cellular tumor antigen P53	0.0216	0.1361	0.3101
Plasmodium vivax	SET domain protein, putative	0.0033	0.0103	0.6625
Brugia malayi	Carboxylesterase family protein	0.0107	0.0616	0.1454
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0307	0.0579
Onchocerca volvulus	Huntingtin homolog	0.012	0.0705	0.4019
Mycobacterium ulcerans	carboxylesterase, LipT	0.0107	0.0616	0.3271
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0122	0.0289
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0307	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0122	0.0138
Entamoeba histolytica	hypothetical protein	0.0035	0.0122	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0336	0.0649
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0107	0.0616	0.0552
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0307	0.0571
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0095	0.0027
Onchocerca volvulus		0.0107	0.0616	0.346
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0068	0.0008
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0107	0.0616	0.1314
Echinococcus multilocularis	carboxylesterase 5A	0.0635	0.4238	0.4198
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0107	0.0616	0.378
Brugia malayi	Fli-1 protein	0.0236	0.1498	0.3536
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0103	0.0035
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0103	0.0035
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0122	0.0054
Onchocerca volvulus	Huntingtin homolog	0.012	0.0705	0.4019
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0122	0.013
Schistosoma mansoni	acetylcholinesterase	0.0107	0.0616	0.1314
Trichomonas vaginalis	spcc417.12 protein, putative	0.0107	0.0616	0.3229
Echinococcus multilocularis	GA binding protein alpha chain	0.0078	0.0413	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0616	0.1321
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0136	0.0816	0.0752
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0078	0.0413	0.0834
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0107	0.0616	0.378
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0147	0.0891	0.0828
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0136	0.0816	0.0752
Loa Loa (eye worm)	carboxylesterase	0.0635	0.4238	1
Echinococcus multilocularis	acetylcholinesterase	0.0635	0.4238	0.4198
Brugia malayi	Carboxylesterase family protein	0.0107	0.0616	0.1454
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0107	0.0616	0.1314
Schistosoma mansoni	hypothetical protein	0.0035	0.0122	0.0129
Mycobacterium ulcerans	glutaminase	0.0255	0.1632	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0307	0.024
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0122	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0635	0.4238	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0103	0.6625
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0616	0.1321
Echinococcus granulosus	geminin	0.0172	0.1064	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0616	0.1321
Echinococcus granulosus	acetylcholinesterase	0.0635	0.4238	0.4198
Loa Loa (eye worm)	carboxylesterase	0.0107	0.0616	0.1321
Brugia malayi	hypothetical protein	0.0027	0.0066	0.0155
Brugia malayi	glutaminase DH11.1	0.0255	0.1632	0.3851
Trichomonas vaginalis	glutaminase, putative	0.0255	0.1632	0.987
Brugia malayi	hypothetical protein	0.012	0.0705	0.1664
Onchocerca volvulus		0.0033	0.0103	0.0221
Entamoeba histolytica	hypothetical protein	0.0035	0.0122	0.5
Schistosoma mansoni	hypothetical protein	0.0136	0.0816	0.1792
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0122	0.0138
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0107	0.0616	0.3229
Loa Loa (eye worm)	MH2 domain-containing protein	0.0133	0.0793	0.1745
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0122	0.0138
Brugia malayi	Ets-domain containing protein	0.0078	0.0413	0.0975
Brugia malayi	Serotonin receptor	0.0569	0.3787	0.8937
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0122	0.0138
Echinococcus granulosus	neuropeptide receptor A26	0.0465	0.3072	0.3025
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0066	0.5
Brugia malayi	Carboxylesterase family protein	0.0107	0.0616	0.1454
Echinococcus granulosus	neuroligin	0.0107	0.0616	0.0552
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0616	0.1321
Brugia malayi	Carboxylesterase family protein	0.0635	0.4238	1
Trichomonas vaginalis	set domain proteins, putative	0.0258	0.1652	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0107	0.0616	0.0552
Brugia malayi	Carboxylesterase family protein	0.0635	0.4238	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0122	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0107	0.0616	0.378
Loa Loa (eye worm)	transcription factor SMAD2	0.0133	0.0793	0.1745
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0103	0.0084
Brugia malayi	RNA binding protein	0.0062	0.0307	0.0723
Brugia malayi	MH2 domain containing protein	0.0133	0.0793	0.1872
Entamoeba histolytica	hypothetical protein	0.0035	0.0122	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0122	0.0054
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0122	0.0129
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0307	0.0579
Entamoeba histolytica	hypothetical protein	0.0035	0.0122	0.5
Brugia malayi	beta-lactamase family protein	0.0035	0.0122	0.0289
Echinococcus multilocularis	tumor protein p63	0.1475	1	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0465	0.3072	0.3025
Schistosoma mansoni	hypothetical protein	0.0172	0.1064	0.2387
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0307	0.0723
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0122	0.5
Schistosoma mansoni	hypothetical protein	0.0172	0.1064	0.2387
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0122	1
Brugia malayi	Pre-SET motif family protein	0.0033	0.0103	0.0244
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0227	0.1437	0.3288
Onchocerca volvulus		0.0258	0.1652	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0307	0.0571
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0122	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0122	0.0054
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0068	0.0008
Brugia malayi	hypothetical protein	0.0035	0.0122	0.0289
Brugia malayi	beta-lactamase family protein	0.0035	0.0122	0.0289
Brugia malayi	beta-lactamase	0.0035	0.0122	0.0289
Onchocerca volvulus		0.0107	0.0616	0.346
Loa Loa (eye worm)	carboxylesterase	0.0107	0.0616	0.1321
Onchocerca volvulus		0.0107	0.0616	0.346
Schistosoma mansoni	gliotactin	0.0107	0.0616	0.1314
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0616	0.1321
Schistosoma mansoni	gabp alpha	0.0078	0.0413	0.0827
Loa Loa (eye worm)	glutaminase 2	0.0255	0.1632	0.3756
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0307	0.0579
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1361	0.3107
Schistosoma mansoni	thyroid hormone receptor	0.0147	0.0891	0.1973
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0068	0.0161
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0066	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0465	0.3072	0.3025
Onchocerca volvulus		0.0107	0.0616	0.346
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0307	0.0571
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0107	0.0616	0.0552
Brugia malayi	intermediate filament protein	0.0027	0.0068	0.0161
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0103	0.0084
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0107	0.0616	0.0552
Loa Loa (eye worm)	hypothetical protein	0.0635	0.4238	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0122	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0068	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0616	0.1321
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.1429	1
Onchocerca volvulus		0.0035	0.0122	0.0341
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0103	0.0035
Schistosoma mansoni	thyroid hormone receptor	0.0147	0.0891	0.1973
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0635	0.4238	1
Echinococcus granulosus	neuropeptide s receptor	0.0465	0.3072	0.3025
Onchocerca volvulus		0.0216	0.1361	0.8164
Loa Loa (eye worm)	acetylcholinesterase 1	0.0635	0.4238	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0307	0.0571
Schistosoma mansoni	BC026374 protein (S09 family)	0.0107	0.0616	0.1314
Onchocerca volvulus		0.0107	0.0616	0.346
Onchocerca volvulus		0.0035	0.0122	0.0341
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0107	0.0616	0.1314
Brugia malayi	hypothetical protein	0.0107	0.0616	0.1454
Echinococcus granulosus	BC026374 protein S09 family	0.0107	0.0616	0.0552
Loa Loa (eye worm)	fli-1 protein	0.0236	0.1498	0.3435
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0122	0.013
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0122	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0122	0.0138
Leishmania major	hypothetical protein, conserved	0.0035	0.0122	1
Brugia malayi	Carboxylesterase family protein	0.0107	0.0616	0.1454
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0307	0.024
Echinococcus granulosus	GA binding protein alpha chain	0.0078	0.0413	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0066	0.0002
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0122	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0103	0.0084
Brugia malayi	Pre-SET motif family protein	0.0227	0.1437	0.3391
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0103	0.0092
Loa Loa (eye worm)	glutaminase	0.0255	0.1632	0.3756
Schistosoma mansoni	glutaminase	0.0255	0.1632	0.375
Echinococcus multilocularis	neuroligin	0.0107	0.0616	0.0552
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0103	0.0084
Brugia malayi	TAR-binding protein	0.0062	0.0307	0.0723
Echinococcus granulosus	acetylcholinesterase	0.0635	0.4238	0.4198
Schistosoma mansoni	ets-related	0.0236	0.1498	0.343
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0122	0.0138
Echinococcus granulosus	carboxylesterase 5A	0.0635	0.4238	0.4198
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0122	0.0138
Echinococcus multilocularis	acetylcholinesterase	0.0635	0.4238	0.4198
Echinococcus multilocularis	para nitrobenzyl esterase	0.0107	0.0616	0.0552
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0107	0.0616	0.1314
Loa Loa (eye worm)	hypothetical protein	0.012	0.0705	0.1534
Loa Loa (eye worm)	hypothetical protein	0.012	0.0705	0.1534

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 22 nM	Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor in NIH3T3 cell line membranes	ChEMBL.	7861418
Ki (binding)	= 37 nM	Ability to inhibit the binding of [3H]-spiperone to the Dopamine receptor D4 in COS7 cells	ChEMBL.	7861418
Ki (binding)	= 51 nM	Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor in NIH3T3 cell line membranes	ChEMBL.	7861418
Ki (binding)	= 110 nM	Ability to inhibit the binding of [3H]-spiperone to the Dopamine receptor D2L in COS7 cells	ChEMBL.	7861418
Ratio (binding)	= 3	Ratio of Ki value towards dopamine D2L receptor to that of D-4 receptor.	ChEMBL.	7861418
Ratio (binding)	= 5	Ratio of Ki value towards dopamine D2L receptor to that of serotonin S-2A receptor.	ChEMBL.	7861418

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: 369028

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 278246