TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 338.851 | Formula: C21H21ClNO-
H donors: 0 H acceptors: 0 LogP: 4.87 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CCC(=CC1)C1=Cc2ccccc2Oc2c1cccc2.[Cl-]
InChi: 1S/C21H21NO.ClH/c1-2-22-13-11-16(12-14-22)19-15-17-7-3-5-9-20(17)23-21-10-6-4-8-18(19)21;/h3-11,15H,2,12-14H2,1H3;1H/p-1
InChiKey: IHDIEDLHLXQGNQ-UHFFFAOYSA-M

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0085	0.0965	0.0965
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0077	0.0815	0.0852
Brugia malayi	Thioredoxin reductase	0.0038	0.0092	0.0092
Brugia malayi	hypothetical protein	0.0134	0.1881	0.1881
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0815	0.0852
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0296	0.4918	1
Echinococcus granulosus	survival motor neuron protein 1	0.0239	0.3859	0.4051
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0815	0.0852
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.0821	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0815	0.1383
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.0821	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0269	0.0456
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0144	0.2082	0.2939
Onchocerca volvulus		0.0085	0.0965	0.307
Trypanosoma brucei	hypothetical protein, conserved	0.0077	0.0815	0.9919
Mycobacterium tuberculosis	Probable hydrolase	0.0077	0.0815	0.0852
Schistosoma mansoni	jun-related protein	0.0138	0.1968	0.3184
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2479	0.4206
Schistosoma mansoni	netrin receptor unc5	0.0047	0.0264	0.0427
Brugia malayi	Death domain containing protein	0.0047	0.0264	0.0264
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4918	0.9513
Mycobacterium tuberculosis	Probable lipase LipE	0.0077	0.0815	0.0852
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0289	0.0468
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0077	0.0815	0.0852
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0077	0.0821	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4918	0.9513
Mycobacterium tuberculosis	Probable reductase	0.0087	0.1011	0.1083
Onchocerca volvulus		0.0077	0.0815	0.2592
Loa Loa (eye worm)	hypothetical protein	0.017	0.2555	0.4335
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0077	0.0821	0.0014
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.0092	0.0156
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4918	0.9513
Echinococcus granulosus	L aminoadipate semialdehyde	0.0085	0.0965	0.1013
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0047	0.0264	0.0277
Mycobacterium ulcerans	glutaminase	0.0307	0.5127	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0815	0.1319
Brugia malayi	glutathione reductase	0.0038	0.0092	0.0092
Onchocerca volvulus		0.017	0.2555	0.8123
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0242	0.0242
Echinococcus granulosus	beta LACTamase domain containing family member	0.0077	0.0815	0.0856
Giardia lamblia	Fructose-bisphosphate aldolase	0.0296	0.4918	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.1887	0.3202
Plasmodium falciparum	glutathione reductase	0.0038	0.0092	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0132	0.0213
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0348	0.5893	0.6186
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0048	0.0269	0.0434
Schistosoma mansoni	hypothetical protein	0.0047	0.0264	0.0427
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0077	0.0821	0.0862
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0242	0.0392
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0242	0.0392
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0047	0.0264	0.0448
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0348	0.5893	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4918	0.9513
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0077	0.0815	0.0856
Trichomonas vaginalis	alpha-glucosidase, putative	0.0077	0.0821	0.0014
Brugia malayi	hypothetical protein	0.017	0.2555	0.2555
Echinococcus granulosus	lysosomal alpha glucosidase	0.0348	0.5893	0.6186
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0242	0.0254
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0242	0.0392
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0085	0.0965	0.1561
Mycobacterium tuberculosis	Probable oxidoreductase	0.0097	0.1194	0.1298
Brugia malayi	beta-lactamase family protein	0.0077	0.0815	0.0815
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0047	0.0264	0.0277
Echinococcus granulosus	death domain containing protein	0.0047	0.0264	0.0277
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0242	0.0254
Echinococcus granulosus	Ankyrin	0.0048	0.0269	0.0282
Echinococcus multilocularis	Ankyrin	0.0048	0.0269	0.0282
Echinococcus granulosus	geminin	0.0363	0.6182	0.6489
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0132	0.0213
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0077	0.0815	0.0815
Treponema pallidum	fructose-bisphosphate aldolase	0.0296	0.4918	0.5
Schistosoma mansoni	glutaminase	0.0307	0.5127	0.8294
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0077	0.0821	0.0014
Mycobacterium tuberculosis	Probable esterase LipL	0.0077	0.0815	0.0852
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.017	0.2566	0.2694
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0242	0.0254
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0085	0.0965	0.1013
Trichomonas vaginalis	alpha-glucosidase, putative	0.0077	0.0821	0.0014
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0077	0.0821	0.0821
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.1887	0.3202
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0491	0.8578	1
Brugia malayi	beta-lactamase	0.0077	0.0815	0.0815
Trichomonas vaginalis	alpha-glucosidase, putative	0.0077	0.0821	0.0014
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.0815	0.9919
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0087	0.1011	0.1083
Onchocerca volvulus	Netrin receptor homolog	0.0047	0.0264	0.0839
Brugia malayi	beta-lactamase family protein	0.0077	0.0815	0.0815
Loa Loa (eye worm)	glutaminase	0.0307	0.5127	0.8701
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4918	0.9513
Onchocerca volvulus		0.0077	0.0815	0.2592
Loa Loa (eye worm)	hypothetical protein	0.0239	0.3859	0.6549
Brugia malayi	bZIP transcription factor family protein	0.017	0.2566	0.2566
Brugia malayi	hypothetical protein	0.004	0.0132	0.0132
Echinococcus multilocularis	survival motor neuron protein 1	0.0239	0.3859	0.4051
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0965	0.1638
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0815	0.1383
Loa Loa (eye worm)	glutaminase 2	0.0307	0.5127	0.8701
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0296	0.4918	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0077	0.0821	0.1393
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0242	0.0254
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0077	0.0815	0.1383
Schistosoma mansoni	hypothetical protein	0.0049	0.0289	0.0468
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0264	0.0448
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.0102	0.0107
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0087	0.1011	0.1546
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0132	0.0138
Onchocerca volvulus		0.0077	0.0815	0.2592
Echinococcus granulosus	jun protein	0.017	0.2566	0.2694
Echinococcus granulosus	netrin receptor unc 5	0.0047	0.0264	0.0277
Toxoplasma gondii	ABC1 family protein	0.0077	0.0815	0.9919
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0815	0.1383
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0815	0.1383
Schistosoma mansoni	alpha glucosidase	0.0077	0.0821	0.1328
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0815	0.1383
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0542	0.9527	1
Schistosoma mansoni	alpha-glucosidase	0.0299	0.4985	0.8064
Echinococcus multilocularis	netrin receptor unc 5	0.0047	0.0264	0.0277
Trypanosoma brucei	glucosidase, putative	0.0077	0.0821	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0289	0.0289
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0077	0.0821	0.144
Trichomonas vaginalis	alpha-glucosidase, putative	0.0077	0.0821	0.0014
Schistosoma mansoni	ankyrin 23/unc44	0.0047	0.0264	0.0427
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0047	0.0264	0.0264
Leishmania major	hypothetical protein, conserved	0.0077	0.0815	0.9919
Brugia malayi	Uncoordinated protein 44	0.0047	0.0264	0.0264
Echinococcus granulosus	neutral alpha glucosidase AB	0.0077	0.0821	0.0862
Brugia malayi	hypothetical protein	0.0239	0.3859	0.3859
Loa Loa (eye worm)	beta-lactamase	0.0077	0.0815	0.1383
Leishmania major	alpha glucosidase II subunit, putative	0.0077	0.0821	1
Schistosoma mansoni	hypothetical protein	0.0363	0.6182	1
Echinococcus multilocularis	jun protein	0.017	0.2566	0.2694
Plasmodium falciparum	thioredoxin reductase	0.0038	0.0092	0.5
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0815	0.0852
Schistosoma mansoni	alpha-glucosidase	0.0299	0.4985	0.8064
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0815	0.1319
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0815	0.1383
Brugia malayi	Protein kinase domain containing protein	0.0047	0.0264	0.0264
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0242	0.0411
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0097	0.1194	0.1298
Trypanosoma cruzi	hypothetical protein, conserved	0.0077	0.0815	0.9919
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0144	0.2082	1
Brugia malayi	MH2 domain containing protein	0.0134	0.1887	0.1887
Mycobacterium tuberculosis	Probable dehydrogenase	0.0087	0.1011	0.1083
Mycobacterium tuberculosis	Probable lipase LipD	0.0077	0.0815	0.0852
Echinococcus multilocularis	geminin	0.0363	0.6182	0.6489
Trichomonas vaginalis	glutaminase, putative	0.0307	0.5127	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0087	0.1011	0.1083
Plasmodium vivax	hypothetical protein, conserved	0.0077	0.0815	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4918	0.9513
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4918	0.9513
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0144	0.2082	0.2345
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0077	0.0815	0.0852
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0077	0.0821	0.0014
Schistosoma mansoni	hypothetical protein	0.0363	0.6182	1
Brugia malayi	glutaminase DH11.1	0.0307	0.5127	0.5127
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0087	0.1011	0.1083
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0087	0.1011	0.1083
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0542	0.9527	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0348	0.5893	0.5893
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0077	0.0821	0.144
Onchocerca volvulus		0.0049	0.0289	0.092
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0348	0.5893	0.6186
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0097	0.1194	0.2987
Schistosoma mansoni	hypothetical protein	0.0138	0.1968	0.3184
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.017	0.2566	0.2694
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0132	0.0138
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.0102	0.0107
Trichomonas vaginalis	alpha-glucosidase, putative	0.0077	0.0821	0.0014
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0296	0.4918	0.9513
Onchocerca volvulus		0.0201	0.3145	1
Loa Loa (eye worm)	glutathione reductase	0.0038	0.0092	0.0156
Onchocerca volvulus		0.0134	0.1881	0.5981
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0077	0.0821	0.0014
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0097	0.1194	0.1298

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6 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)	= 14 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)	= 26 nM	Ability to inhibit the binding of [3H]-spiperone to the Dopamine receptor D4 in COS7 cells	ChEMBL.	7861418
Ki (binding)	= 61 nM	Ability to inhibit the binding of [3H]-spiperone to the Dopamine receptor D2L in COS7 cells	ChEMBL.	7861418
Ratio (binding)	= 2.3	Ratio of Ki value towards dopamine D2L receptor to that of D-4 receptor.	ChEMBL.	7861418
Ratio (binding)	= 10	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: 369030

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 279042