TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.312 | Formula: C22H21Cl2NO5
H donors: 1 H acceptors: 4 LogP: 2.23 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(c(c1Cl)Cl)C(=O)C(C2=O)(CCN([C@H](C(=O)O)C)C)c1ccccc1
InChi: 1S/C22H21Cl2NO5/c1-12(21(28)29)25(2)10-9-22(13-7-5-4-6-8-13)19(26)14-11-15(30-3)17(23)18(24)16(14)20(22)27/h4-8,11-12H,9-10H2,1-3H3,(H,28,29)/t12-,22?/m0/s1
InChiKey: LVLIPXUTHJTYCL-BJDAYTSDSA-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	solute carrier family 6 (neurotransmitter transporter, glycine), member 9	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus multilocularis	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium-dependent proline transporter, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus granulosus	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium- and chloride-dependent glycine transporter 1, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium- and chloride-dependent glycine transporter 1, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus multilocularis	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus granulosus	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128673	All targets in OG5_128673

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	serotonin transporter	solute carrier family 6 (neurotransmitter transporter, glycine), member 9	633 aa	616 aa	38.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0854	0.2524	0.6339
Leishmania major	farnesyltransferase beta subunit	0.1198	0.3834	0.8187
Entamoeba histolytica	adenosine deaminase, putative	0.1416	0.466	0.4605
Entamoeba histolytica	adenosine deaminase, putative	0.1416	0.466	0.4605
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0854	0.2524	0.6339
Trypanosoma brucei	geranylgeranyl transferase type II beta subunit, putative	0.0405	0.0817	0.1872
Echinococcus granulosus	amiloride sensitive amine oxidase	0.025	0.0226	0.0126
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.1198	0.3834	0.3834
Trypanosoma cruzi	AMP deaminase, putative	0.1222	0.3923	1
Loa Loa (eye worm)	hypothetical protein	0.0405	0.0817	0.0723
Schistosoma mansoni	hypothetical protein	0.025	0.0226	0.0126
Trypanosoma cruzi	Protein prenyltransferase alpha subunit repeat, putative	0.0854	0.2524	0.6339
Leishmania major	AMP deaminase, putative,adenosine monophosphate deaminase-like protein	0.1222	0.3923	0.8382
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.2819	1	1
Trypanosoma cruzi	AMP deaminase, putative	0.1222	0.3923	1
Plasmodium vivax	prenyltransferase alpha subunit, putative	0.2819	1	1
Trichomonas vaginalis	adenosine deaminase, putative	0.1416	0.466	0.466
Trypanosoma cruzi	AMP deaminase, putative	0.1222	0.3923	1
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.2819	1	1
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.1198	0.3834	0.5612
Trypanosoma cruzi	AMP deaminase, putative	0.1222	0.3923	1
Plasmodium vivax	adenosine/AMP deaminase, putative	0.1222	0.3923	0.386
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.1198	0.3834	0.3834
Giardia lamblia	Rab geranylgeranyltransferase	0.0405	0.0817	0.0723
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.1965	0.6752	0.6752
Loa Loa (eye worm)	hypothetical protein	0.0748	0.2119	0.2038
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.102	0.3154	0.3083
Trichomonas vaginalis	adenosine deaminase, putative	0.1416	0.466	0.466
Plasmodium vivax	protein prenyltransferase alpha subunit, putative	0.0854	0.2524	0.2447
Leishmania major	AMP deaminase, putative	0.1222	0.3923	0.8382
Loa Loa (eye worm)	hypothetical protein	0.0748	0.2119	0.2038
Trypanosoma brucei	AMP deaminase, putative	0.1222	0.3923	1
Loa Loa (eye worm)	hypothetical protein	0.1416	0.466	0.4605
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.1416	0.466	1
Toxoplasma gondii	Rab geranylgeranyl transferase type II beta subunit, putative	0.0405	0.0817	0.1076
Trypanosoma brucei	AMP deaminase, putative	0.1222	0.3923	1
Loa Loa (eye worm)	hypothetical protein	0.2819	1	1
Onchocerca volvulus		0.0854	0.2524	0.2487
Schistosoma mansoni	adenosine deaminase	0.1416	0.466	0.4605
Loa Loa (eye worm)	hypothetical protein	0.0554	0.1382	0.1293
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.2819	1	1
Leishmania major	AMP deaminase, putative,amp deaminase-like protein	0.1222	0.3923	0.8382
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.2819	1	1
Plasmodium falciparum	geranylgeranyl transferase type-2 subunit alpha, putative	0.0854	0.2524	0.2447
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0854	0.2524	0.6339
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.1198	0.3834	0.377
Plasmodium falciparum	AMP deaminase, putative	0.1222	0.3923	0.386
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.102	0.3154	0.3083
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.1198	0.3834	0.377
Leishmania major	protein farnesyltransferase alpha subunit, putative	0.0854	0.2524	0.5313
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.1198	0.3834	0.3834
Loa Loa (eye worm)	AMP deaminase	0.1222	0.3923	0.386
Echinococcus multilocularis	AMP deaminase 2	0.1222	0.3923	0.386
Onchocerca volvulus	AMP deaminase 2 homolog	0.1222	0.3923	0.7407
Trichomonas vaginalis	lysyl-tRNA synthetase, putative	0.0217	0.0102	0.0102
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0854	0.2524	0.6339
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.102	0.3154	0.3083
Echinococcus multilocularis	protein prenyltransferase alpha subunit	0.0854	0.2524	0.2447
Toxoplasma gondii	AMP deaminase	0.1222	0.3923	0.5746
Trypanosoma cruzi	hypothetical protein, conserved	0.0405	0.0817	0.1872
Trypanosoma cruzi	geranylgeranyl transferase type II beta subunit, putative	0.0405	0.0817	0.1872
Brugia malayi	adenosine monophosphate deaminase	0.1222	0.3923	0.386
Trypanosoma cruzi	protein farnesyltransferase, putative	0.1198	0.3834	0.9767
Giardia lamblia	Prenyltransferase	0.1198	0.3834	0.377
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.102	0.3154	0.3083
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0793	0.2292	0.2213
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0405	0.0817	0.1076
Plasmodium vivax	geranylgeranyl transferase type2 beta subunit, putative	0.0405	0.0817	0.0723
Trypanosoma brucei	protein farnesyltransferase alpha subunit, putative	0.0854	0.2524	0.6339
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.1198	0.3834	0.377
Loa Loa (eye worm)	hypothetical protein	0.0668	0.1817	0.1732
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0854	0.2524	0.2447
Leishmania major	adenine aminohydrolase	0.1416	0.466	1
Echinococcus multilocularis	amiloride sensitive amine oxidase	0.025	0.0226	0.0126
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0854	0.2524	0.2447
Echinococcus multilocularis	geranylgeranyl transferase type 2 subunit alpha	0.0854	0.2524	0.2447
Trypanosoma cruzi	hypothetical protein, conserved	0.0854	0.2524	0.6339
Brugia malayi	Probable protein farnesyltransferase beta subunit, putative	0.0405	0.0817	0.0723
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.2819	1	1
Echinococcus multilocularis	geranylgeranyl transferase type I beta subunit	0.102	0.3154	0.3083
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.1198	0.3834	0.9767
Trypanosoma cruzi	adenosine monophosphate deaminase-like protein, putative	0.1222	0.3923	1
Trypanosoma brucei	adenosine monophosphate deaminase, putative	0.1222	0.3923	1
Chlamydia trachomatis	lysine--tRNA ligase	0.0217	0.0102	0.5
Toxoplasma gondii	hypothetical protein	0.1965	0.6752	1
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.1198	0.3834	0.377
Echinococcus granulosus	geranylgeranyl transferase type 2 subunit alpha	0.0854	0.2524	0.2447
Plasmodium falciparum	protein farnesyltransferase subunit alpha	0.2819	1	1
Mycobacterium ulcerans	adenosine deaminase	0.1416	0.466	1
Onchocerca volvulus	Adenosine deaminase homolog	0.1416	0.466	1
Brugia malayi	Adenosine/AMP deaminase family protein	0.1416	0.466	0.4605
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.1198	0.3834	0.3834
Giardia lamblia	Rab geranylgeranyltransferase	0.2819	1	1
Plasmodium falciparum	geranylgeranyl transferase type2 beta subunit, putative	0.0405	0.0817	0.0723
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.1198	0.3834	0.377
Trypanosoma brucei	AMP deaminase, putative	0.1222	0.3923	1
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0854	0.2524	0.2524
Echinococcus granulosus	protein prenyltransferase alpha subunit	0.0854	0.2524	0.2447
Schistosoma mansoni	adenosine deaminase-related	0.1416	0.466	0.4605
Entamoeba histolytica	AMP deaminase, putative	0.1222	0.3923	0.386
Treponema pallidum	adenosine deaminase	0.1416	0.466	0.5
Leishmania major	hypothetical protein, conserved	0.0668	0.1817	0.3762
Plasmodium vivax	geranylgeranyltransferase, putative	0.0405	0.0817	0.0723
Leishmania major	lanosterol synthase, putative	0.0369	0.0679	0.1266
Echinococcus multilocularis	Rab geranylgeranyltransferase, beta subunit	0.0405	0.0817	0.0723
Trypanosoma cruzi	adenosine monophosphate deaminase, putative	0.1222	0.3923	1
Entamoeba histolytica	Rab geranylgeranyltransferase beta subunit, putative	0.0405	0.0817	0.0723
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.102	0.3154	0.3154
Echinococcus multilocularis	protein farnesyltransferase subunit beta	0.1198	0.3834	0.377
Entamoeba histolytica	geranylgeranyl transferase beta subunit	0.102	0.3154	0.3083
Trypanosoma cruzi	protein farnesyltransferase, putative	0.1198	0.3834	0.9767
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.2819	1	1
Echinococcus granulosus	adenosine deaminase	0.1416	0.466	0.4605
Leishmania major	geranylgeranyltransferase, putative	0.0405	0.0817	0.1569
Trypanosoma cruzi	AMP deaminase, putative	0.1222	0.3923	1
Schistosoma mansoni	AMP deaminase	0.1222	0.3923	0.386
Plasmodium falciparum	adenosine deaminase	0.1416	0.466	0.4605
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.2819	1	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0854	0.2524	0.2447
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.1198	0.3834	0.377
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.1198	0.3834	0.377
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.1198	0.3834	0.3834
Plasmodium falciparum	geranylgeranyltransferase, putative	0.0405	0.0817	0.0723
Trypanosoma cruzi	hypothetical protein, conserved	0.0405	0.0817	0.1872
Trichomonas vaginalis	protein farnesyltransferase beta subunit, putative	0.0405	0.0817	0.0817
Schistosoma mansoni	copper/topaquinone oxidase	0.025	0.0226	0.0126
Trypanosoma cruzi	lanosterol synthase, putative	0.0774	0.222	0.5545
Toxoplasma gondii	hypothetical protein	0.0854	0.2524	0.3642
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.1416	0.466	0.6855
Trypanosoma cruzi	lanosterol synthase, putative	0.0774	0.222	0.5545
Trypanosoma brucei	hypothetical protein, conserved	0.0854	0.2524	0.6339
Plasmodium vivax	adenosine deaminase, putative	0.1416	0.466	0.4605
Echinococcus granulosus	geranylgeranyl transferase type I beta subunit	0.102	0.3154	0.3083
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.1198	0.3834	0.3834
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	0.1416	0.466	1
Echinococcus granulosus	AMP deaminase 2	0.1222	0.3923	0.386
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.2819	1	1
Trypanosoma cruzi	AMP deaminase 2, putative	0.0668	0.1817	0.4488
Trypanosoma brucei	lanosterol synthase	0.0774	0.222	0.5545
Loa Loa (eye worm)	hypothetical protein	0.0405	0.0817	0.0723
Trypanosoma cruzi	hypothetical protein, conserved	0.0854	0.2524	0.6339
Entamoeba histolytica	Rab geranylgeranyltransferase alpha subunit, putative	0.0854	0.2524	0.2447
Leishmania major	adenosine monophosphate deaminase, putative,AMP deaminase, putative	0.1222	0.3923	0.8382
Schistosoma mansoni	geranylgeranyl transferase type II beta subunit	0.0405	0.0817	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0748	0.2119	0.2038
Echinococcus multilocularis	adenosine deaminase	0.1416	0.466	0.4605
Giardia lamblia	Rab geranylgeranyltransferase	0.0854	0.2524	0.2447
Loa Loa (eye worm)	hypothetical protein	0.0748	0.2119	0.2038
Entamoeba histolytica	AMP deaminase, putative	0.1222	0.3923	0.386
Trichomonas vaginalis	protein farnesyltransferase beta subunit, putative	0.0405	0.0817	0.0817
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.1416	0.466	0.6855

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Displacement of [3H]5HT from cloned human 5HT1A receptor expressed in HeLa cells	ChEMBL.	16321523
Activity (binding)		Displacement of [35S]labelled MK499 from cloned hERG receptor expressed in HEK cells	ChEMBL.	16321523
Activity (binding)		Binding to human GlyT2	ChEMBL.	16321523
Activity (binding)		Displacement of [3H]spiperone from cloned human D2 receptor expressed in CHO cells	ChEMBL.	16321523
Activity (binding)		Displacement of [3H]ketanserin from cloned human 5HT2A receptor expressed in CHO cells	ChEMBL.	16321523
Activity (binding)	0	Displacement of [35S]labelled MK499 from cloned hERG receptor expressed in HEK cells	ChEMBL.	16321523
Activity (binding)	0	Displacement of [3H]5HT from cloned human 5HT1A receptor expressed in HeLa cells	ChEMBL.	16321523
Activity (binding)	0	Displacement of [3H]ketanserin from cloned human 5HT2A receptor expressed in CHO cells	ChEMBL.	16321523
Activity (binding)	0	Displacement of [3H]spiperone from cloned human D2 receptor expressed in CHO cells	ChEMBL.	16321523
Activity (binding)	0	Binding to human GlyT2	ChEMBL.	16321523
IC50 (binding)	= 0.47 nM	Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1	ChEMBL.	16321523
IC50 (binding)	= 0.47 nM	Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1	ChEMBL.	16321523

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: CHEMBL379668

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 354617