TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.048 | Formula: C30H33ClN2O2
H donors: 2 H acceptors: 2 LogP: 6.01 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H](C[C@H](C(=O)NCc1ccccc1Cl)N1CCC(=C(c2ccccc2)c2ccccc2)CC1)O
InChi: 1S/C30H33ClN2O2/c1-22(34)20-28(30(35)32-21-26-14-8-9-15-27(26)31)33-18-16-25(17-19-33)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,22,28,34H,16-21H2,1H3,(H,32,35)/t22-,28-/m1/s1
InChiKey: WBSSDHOOPHTOCP-SKCUWOTOSA-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
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0507	0.581	0.5684
Treponema pallidum	flavodoxin	0.0314	0.3237	1
Plasmodium vivax	pyruvate kinase, putative	0.0102	0.0413	0.0125
Schistosoma mansoni	pyruvate kinase	0.0102	0.0413	0.0125
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0124	0.0698	0.0418
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0314	0.3237	0.2945
Brugia malayi	flavodoxin family protein	0.0314	0.3237	0.3033
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0727	0.8755	0.8701
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0102	0.0413	0.0125
Giardia lamblia	Nitric oxide synthase, inducible	0.0727	0.8755	1
Echinococcus multilocularis	methionine synthase reductase	0.0507	0.581	0.5757
Entamoeba histolytica	type A flavoprotein, putative	0.0314	0.3237	1
Trichomonas vaginalis	sulfite reductase, putative	0.0821	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0821	1	1
Schistosoma mansoni	diflavin oxidoreductase	0.0407	0.4482	0.4316
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0821	1	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0821	1	1
Schistosoma mansoni	cytochrome P450 reductase	0.0821	1	1
Loa Loa (eye worm)	pyruvate kinase	0.0102	0.0413	0.0413
Onchocerca volvulus	Pyruvate kinase homolog	0.0102	0.0413	1
Leishmania major	pyruvate kinase	0.0102	0.0413	0.0125
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0314	0.3237	0.2945
Onchocerca volvulus	Pyruvate kinase homolog	0.0102	0.0413	1
Echinococcus granulosus	pyruvate kinase	0.0102	0.0413	0.0125
Entamoeba histolytica	type A flavoprotein, putative	0.0314	0.3237	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0362	0.3872	0.3872
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0821	1	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0821	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0314	0.3237	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0102	0.0413	0.0289
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0821	1	1
Loa Loa (eye worm)	flavodoxin family protein	0.0314	0.3237	0.3237
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0314	0.3237	0.2945
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0314	0.3237	0.3033
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0102	0.0413	0.0125
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0102	0.0413	0.0125
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0821	1	1
Mycobacterium ulcerans	pyruvate kinase	0.0102	0.0413	0.0125
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0314	0.3237	0.3033
Leishmania major	p450 reductase, putative	0.0821	1	1
Brugia malayi	FAD binding domain containing protein	0.0821	1	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0821	1	1
Chlamydia trachomatis	sulfite reductase	0.0507	0.581	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0821	1	1
Echinococcus multilocularis	pyruvate kinase	0.0102	0.0413	0.0292
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0821	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0314	0.3237	0.3033
Leishmania major	cytochrome P450 reductase, putative	0.0727	0.8755	0.8717
Plasmodium vivax	flavodoxin domain containing protein	0.0727	0.8755	0.8717
Echinococcus granulosus	pyruvate kinase	0.0102	0.0413	0.0125
Brugia malayi	FAD binding domain containing protein	0.0507	0.581	0.5684
Loa Loa (eye worm)	pyruvate kinase	0.0102	0.0413	0.0413
Plasmodium falciparum	nitric oxide synthase, putative	0.0821	1	1
Loa Loa (eye worm)	diaphorase	0.0093	0.0292	0.0292
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0821	1	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0413	0.0413
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0124	0.0698	0.0418
Entamoeba histolytica	type A flavoprotein, putative	0.0314	0.3237	1
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0093	0.0292	0.0169
Giardia lamblia	Pyruvate kinase	0.0102	0.0413	0.0143
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0124	0.0698	0.0418
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0821	1	1
Echinococcus multilocularis	pyruvate kinase	0.0102	0.0413	0.0292
Brugia malayi	Protein kinase domain containing protein	0.0362	0.3872	0.3688
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0507	0.581	0.581
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0314	0.3237	0.3033
Toxoplasma gondii	flavodoxin domain-containing protein	0.0407	0.4482	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0314	0.3237	0.3033
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0821	1	1
Trypanosoma brucei	pyruvate kinase 1	0.0102	0.0413	0.0125
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0821	1	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0407	0.4482	1
Schistosoma mansoni	pyruvate kinase	0.0102	0.0413	0.0125
Plasmodium falciparum	pyruvate kinase	0.0102	0.0413	0.0125
Schistosoma mansoni	serine/threonine protein kinase	0.0362	0.3872	0.3688
Entamoeba histolytica	type A flavoprotein, putative	0.0314	0.3237	1
Chlamydia trachomatis	pyruvate kinase	0.0102	0.0413	0.022
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0413	0.4565	0.4402
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0314	0.3237	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0821	1	1
Trypanosoma cruzi	p450 reductase, putative	0.0821	1	1
Giardia lamblia	Hypothetical protein	0.0727	0.8755	1
Trypanosoma brucei	wee1-like protein kinase	0.0124	0.0698	0.0418
Leishmania major	hypothetical protein, conserved	0.0314	0.3237	0.3033
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0093	0.0292	0.0169
Trypanosoma brucei	pyruvate kinase 1, putative	0.0102	0.0413	0.0125
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0102	0.0413	0.5
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0314	0.3237	0.3033
Loa Loa (eye worm)	pyruvate kinase	0.0102	0.0413	0.0413
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0102	0.0413	0.0125
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0102	0.0413	1
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0093	0.0292	0.0292
Onchocerca volvulus	Pyruvate kinase homolog	0.0102	0.0413	1
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0124	0.0698	0.0418
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0124	0.0698	0.0418
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0314	0.3237	0.2945
Echinococcus granulosus	methionine synthase reductase	0.0507	0.581	0.5684
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0821	1	1
Leishmania major	pyruvate kinase	0.0102	0.0413	0.0125

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 69 %	Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells assessed as residual uptake at 100 uM relative to control	ChEMBL.	23859778
Activity (binding)	= 79 %	Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells assessed as residual uptake at 100 uM relative to control	ChEMBL.	23859778
Activity (binding)	= 95 %	Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells assessed as residual uptake at 100 uM relative to control	ChEMBL.	23859778
Activity (binding)	= 99 %	Binding affinity to mouse GAT1 stably transfected in HEK293 cells assessed as residual binding at 100 uM relative to control	ChEMBL.	23859778

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: CHEMBL2414172

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1771696