TDR Targets

Basic information

Technical information

TDR Targets ID: 1445874
Name: MLS000763185
MW: 266.359 | Formula: C13H18N2O2S
H donors: 1 H acceptors: 0 LogP: 1.62 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=S)N1CCc2c(C1)cc(c(c2)OC)OC
InChi: 1S/C13H18N2O2S/c1-14-13(18)15-5-4-9-6-11(16-2)12(17-3)7-10(9)8-15/h6-7H,4-5,8H2,1-3H3,(H,14,18)
InChiKey: BXWPGOZQBWVANC-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

SMR000439603
ZINC05419083
6,7-Dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioic acid methylamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0096	0.0088	0.0176
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0384	0.1459	0.1383
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.2179	1	1
Trypanosoma cruzi	endonuclease G, putative	0.0231	0.0728	0.5358
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Onchocerca volvulus		0.0384	0.1459	0.2921
Onchocerca volvulus		0.083	0.3579	0.7165
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0101	0.011	0.0023
Schistosoma mansoni	hypothetical protein	0.083	0.3579	0.3522
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0101	0.011	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0324	0.1171	0.1093
Trypanosoma brucei	endonuclease G, putative	0.0231	0.0728	0.5358
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.0231	0.0728	0.5358
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0347	0.1283	1
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.083	0.3579	0.3522
Leishmania major	hypothetical protein, conserved	0.0347	0.1283	1
Trypanosoma brucei	endonuclease G, putative	0.0231	0.0728	0.5358
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1127	0.4995	1
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.078	0.3341	0.5
Onchocerca volvulus		0.0096	0.0088	0.0176
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1127	0.4995	1
Trypanosoma brucei	endonuclease G, putative	0.0231	0.0728	0.5358
Trypanosoma cruzi	endonuclease G, putative	0.0231	0.0728	0.5358
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Onchocerca volvulus		0.0096	0.0088	0.0176
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0231	0.0728	0.5358
Leishmania major	endonuclease G, putative	0.0231	0.0728	0.5358
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0101	0.011	0.0023
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.1127	0.4995	0.495
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0101	0.011	0.0023
Onchocerca volvulus		0.0096	0.0088	0.0176
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1127	0.4995	0.5
Onchocerca volvulus		0.0096	0.0088	0.0176
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0101	0.011	0.0023
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0231	0.0728	0.5
Onchocerca volvulus		0.0384	0.1459	0.2921
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0101	0.011	0.0023
Brugia malayi	endonuclease G, mitochondrial precursor	0.0231	0.0728	0.0646
Onchocerca volvulus		0.0096	0.0088	0.0176
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1127	0.4995	1
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Loa Loa (eye worm)	hypothetical protein	0.0384	0.1459	0.1383
Schistosoma mansoni	protein tyrosine phosphatase	0.0101	0.011	0.0023
Echinococcus granulosus	Endonuclease G	0.0231	0.0728	0.0646
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0101	0.011	0.0023
Onchocerca volvulus		0.0096	0.0088	0.0176
Onchocerca volvulus		0.0096	0.0088	0.0176
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0101	0.011	0.0023
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0384	0.1459	0.1383
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0101	0.011	0.0023
Schistosoma mansoni	endonuclease related	0.0231	0.0728	0.0646
Brugia malayi	Protein-tyrosine phosphatase	0.0174	0.0459	0.0374
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0101	0.011	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0384	0.1459	0.1383
Onchocerca volvulus		0.0096	0.0088	0.0176
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.2179	1	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0384	0.1459	0.1383
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0101	0.011	0.0023
Onchocerca volvulus		0.0096	0.0088	0.0176
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1127	0.4995	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0347	0.1283	0.2436
Loa Loa (eye worm)	hypothetical protein	0.0384	0.1459	0.1383
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus multilocularis	Endonuclease G	0.0231	0.0728	0.0646
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0384	0.1459	0.1383
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0347	0.1283	0.2436
Onchocerca volvulus		0.0096	0.0088	0.0176
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1127	0.4995	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1127	0.4995	0.495
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0384	0.1459	0.1383
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1127	0.4995	1
Onchocerca volvulus	4.1 G protein, putative homolog	0.0096	0.0088	0.0176
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.2179	1	1
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0231	0.0728	0.5358
Echinococcus granulosus	ectonucleotide	0.0324	0.1171	0.1093
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1127	0.4995	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.2179	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0101	0.011	0.0023
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0101	0.011	0.0023
Loa Loa (eye worm)	hypothetical protein	0.017	0.0436	0.0352
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0324	0.1171	0.1093
Trypanosoma cruzi	hypothetical protein, conserved	0.0347	0.1283	1
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1127	0.4995	1
Echinococcus multilocularis	ectonucleotide	0.0324	0.1171	0.1093
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1127	0.4995	1
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0324	0.1171	0.1093
Onchocerca volvulus		0.0096	0.0088	0.0176
Onchocerca volvulus		0.1127	0.4995	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Onchocerca volvulus		0.0096	0.0088	0.0176
Onchocerca volvulus		0.0096	0.0088	0.0176
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.429	0.4239
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0101	0.011	0.0023
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0384	0.1459	0.1383
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0101	0.011	0.0023
Onchocerca volvulus		0.0096	0.0088	0.0176
Brugia malayi	Thrombospondin type 1 domain containing protein	0.083	0.3579	0.3522
Trypanosoma cruzi	hypothetical protein, conserved	0.0347	0.1283	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0101	0.011	0.0023

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0657 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	10.3183 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1596481

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 1445874