TDR Targets

Basic information

Technical information

TDR Targets ID: 1423970
Name: E213-1053
MW: 442.962 | Formula: C22H23ClN4O2S
H donors: 0 H acceptors: 2 LogP: 3.7 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1sc2c(c1C)c(=O)n1c(n2)CCC1)C
InChi: 1S/C22H23ClN4O2S/c1-13-5-6-15(23)12-16(13)25-8-10-26(11-9-25)22(29)19-14(2)18-20(30-19)24-17-4-3-7-27(17)21(18)28/h5-6,12H,3-4,7-11H2,1-2H3
InChiKey: VAZDPGZXBFNEDN-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

NCGC00121284-01

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	hypothetical protein	0.0575	0.2987	0.4422
Brugia malayi	MH1 domain containing protein	0.0102	0.0317	0.0317
Schistosoma mansoni	Smad4	0.0102	0.0317	0.0469
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0098	0.0295	0.0295
Loa Loa (eye worm)	MH2 domain-containing protein	0.1498	0.8198	0.8198
Brugia malayi	hypothetical protein	0.01	0.0307	0.0307
Schistosoma mansoni	transcription factor LCR-F1	0.0161	0.065	0.0962
Brugia malayi	hypothetical protein	0.0301	0.144	0.144
Loa Loa (eye worm)	Smad1	0.0102	0.0317	0.0317
Plasmodium vivax	ataxin-2 like protein, putative	0.0155	0.0618	1
Entamoeba histolytica	hypothetical protein	0.0161	0.065	0.5
Brugia malayi	MH1 domain containing protein	0.0056	0.0059	0.0059
Brugia malayi	RNA binding protein	0.0589	0.3063	0.3063
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0589	0.3063	0.3063
Echinococcus multilocularis	isocitrate dehydrogenase	0.0098	0.0295	0.0962
Toxoplasma gondii	LsmAD domain-containing protein	0.0155	0.0618	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0059	0.0059
Schistosoma mansoni	smad1 5 8 and	0.0102	0.0317	0.0469
Schistosoma mansoni	hypothetical protein	0.0575	0.2987	0.4422
Trypanosoma cruzi	PAB1-binding protein , putative	0.0155	0.0618	1
Brugia malayi	hypothetical protein	0.0161	0.065	0.065
Echinococcus multilocularis	GPCR, family 2	0.0575	0.2987	0.9751
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.007	0.0134	0.0437
Brugia malayi	TAR-binding protein	0.0589	0.3063	0.3063
Schistosoma mansoni	hypothetical protein	0.1242	0.6754	1
Echinococcus granulosus	Smad4	0.0102	0.0317	0.1034
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0102	0.0317	0.1034
Echinococcus granulosus	mothers against decapentaplegic 5	0.0102	0.0317	0.1034
Brugia malayi	hypothetical protein	0.0155	0.0618	0.0618
Schistosoma mansoni	tar DNA-binding protein	0.0589	0.3063	0.4535
Loa Loa (eye worm)	transcription factor SMAD2	0.1498	0.8198	0.8198
Brugia malayi	RNA recognition motif domain containing protein	0.0589	0.3063	0.3063
Brugia malayi	MH2 domain containing protein	0.0102	0.0317	0.0317
Schistosoma mansoni	smad1 5 8 and	0.0102	0.0317	0.0469
Schistosoma mansoni	hypothetical protein	0.0575	0.2987	0.4422
Schistosoma mansoni	smad	0.0102	0.0317	0.0469
Echinococcus granulosus	smad	0.0102	0.0317	0.1034
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0575	0.2987	0.2987
Loa Loa (eye worm)	MH2 domain-containing protein	0.0102	0.0317	0.0317
Trypanosoma brucei	PAB1-binding protein , putative	0.0155	0.0618	1
Brugia malayi	Smad1	0.0102	0.0317	0.0317
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0161	0.065	0.2122
Schistosoma mansoni	hypothetical protein	0.007	0.0134	0.0198
Brugia malayi	Latrophilin receptor protein 2	0.0575	0.2987	0.2987
Brugia malayi	MH2 domain containing protein	0.0102	0.0317	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0779	0.4136	0.4136
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0575	0.2987	0.9751
Loa Loa (eye worm)	nuclear factor I	0.0056	0.0059	0.0059
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0161	0.065	0.2122
Schistosoma mansoni	tar DNA-binding protein	0.0589	0.3063	0.4535
Brugia malayi	MH1 domain containing protein	0.0102	0.0317	0.0317
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0102	0.0317	0.1034
Schistosoma mansoni	hypothetical protein	0.0161	0.065	0.0962
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0779	0.4136	1
Leishmania major	hypothetical protein, conserved	0.0155	0.0618	1
Schistosoma mansoni	smad1 5 8 and	0.0102	0.0317	0.0469
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0102	0.0317	0.1034
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0618	0.0618
Echinococcus granulosus	tar DNA binding protein	0.0589	0.3063	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0575	0.2987	0.9751
Echinococcus multilocularis	tar DNA binding protein	0.0589	0.3063	1
Loa Loa (eye worm)	hypothetical protein	0.0575	0.2987	0.2987
Schistosoma mansoni	tar DNA-binding protein	0.0589	0.3063	0.4535
Entamoeba histolytica	hypothetical protein	0.0161	0.065	0.5
Brugia malayi	N-terminal motif family protein	0.0779	0.4136	0.4136
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0098	0.0295	0.0962
Plasmodium falciparum	ataxin-2 like protein, putative	0.0155	0.0618	1
Loa Loa (eye worm)	RNA binding protein	0.0589	0.3063	0.3063
Loa Loa (eye worm)	hypothetical protein	0.0301	0.144	0.144
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0098	0.0295	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.1242	0.6754	0.6754
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0102	0.0317	0.0469
Echinococcus multilocularis	smad	0.0102	0.0317	0.1034
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1817	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	0.0295	0.0962
Echinococcus granulosus	GPCR family 2	0.0575	0.2987	0.9751
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0575	0.2987	0.9751
Echinococcus multilocularis	Smad4	0.0102	0.0317	0.1034
Brugia malayi	MH1 domain containing protein	0.0056	0.0059	0.0059
Loa Loa (eye worm)	TAR-binding protein	0.0589	0.3063	0.3063
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0575	0.2987	0.9751
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1817	1	1
Brugia malayi	MH2 domain containing protein	0.1498	0.8198	0.8198
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.007	0.0134	0.0437
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0098	0.0295	0.0436
Loa Loa (eye worm)	hypothetical protein	0.1817	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0155	0.0618	1
Brugia malayi	Isocitrate dehydrogenase	0.0098	0.0295	0.0295
Loa Loa (eye worm)	MH1 domain-containing protein	0.0102	0.0317	0.0317
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	0.0295	0.0962
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0575	0.2987	0.2987
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0098	0.0295	0.0962
Entamoeba histolytica	hypothetical protein	0.0161	0.065	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0589	0.3063	0.4535
Loa Loa (eye worm)	hypothetical protein	0.1242	0.6754	0.6754
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0098	0.0295	0.0962
Brugia malayi	isocitrate dehydrogenase	0.0098	0.0295	0.0295
Schistosoma mansoni	tar DNA-binding protein	0.0589	0.3063	0.4535
Schistosoma mansoni	hypothetical protein	0.0575	0.2987	0.4422
Entamoeba histolytica	hypothetical protein	0.0161	0.065	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0155	0.0618	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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: CHEMBL1555390

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 1423970