TDR Targets

Basic information

Technical information

TDR Targets ID: 1390522
Name: STOCK1N-00481
MW: 389.47 | Formula: C22H19N3O2S
H donors: 2 H acceptors: 2 LogP: 3.63 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C=CCN1C(=S)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)O)[nH]c2c1cccc2
InChi: 1S/C22H19N3O2S/c1-2-11-24-21(27)18-12-16-15-5-3-4-6-17(15)23-19(16)20(25(18)22(24)28)13-7-9-14(26)10-8-13/h2-10,18,20,23,26H,1,11-12H2/t18-,20?/m0/s1
InChiKey: IGGRWIKPTSTCDN-LROBGIAVSA-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	MH2 domain containing protein	0.001	0.0099	0.0122
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0365	0.7362	1
Brugia malayi	MH2 domain containing protein	0.001	0.0099	0.0122
Schistosoma mansoni	cpg binding protein	0.0037	0.0648	0.0648
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0219	0.4368	0.5928
Loa Loa (eye worm)	Smad1	0.001	0.0099	0.0122
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.0608	0.0608
Onchocerca volvulus		0.0365	0.7362	1
Mycobacterium leprae	conserved hypothetical protein	0.003	0.051	0.5
Schistosoma mansoni	hypothetical protein	0.0494	1	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0099	0.0025
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0099	0.0122
Leishmania major	acyl-CoA oxidase, putative	0.003	0.051	0.5
Trypanosoma cruzi	acyl-CoA oxidase, putative	0.003	0.051	0.5
Echinococcus multilocularis	cpg binding protein	0.0037	0.0648	0.0578
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1403	0.1403
Brugia malayi	Smad1	0.001	0.0099	0.0122
Echinococcus granulosus	smad	0.001	0.0099	0.0025
Trypanosoma cruzi	acyl-CoA oxidase, putative	0.003	0.051	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Brugia malayi	hypothetical protein	0.0365	0.7362	1
Echinococcus multilocularis	dnaJ subfamily B	0.0494	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0115	0.0144
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0099	0.0025
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0099	0.0025
Echinococcus granulosus	cpg binding protein	0.0037	0.0648	0.0578
Brugia malayi	MH2 domain containing protein	0.0144	0.2847	0.3859
Loa Loa (eye worm)	hypothetical protein	0.003	0.051	0.0681
Echinococcus granulosus	Smad4	0.001	0.0099	0.0025
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0608	0.0814
Schistosoma mansoni	cpg binding protein	0.0037	0.0648	0.0648
Brugia malayi	hypothetical protein	0.003	0.051	0.0681
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0099	0.0025
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Echinococcus multilocularis	smad	0.001	0.0099	0.0025
Brugia malayi	Acyl-CoA oxidase family protein	0.025	0.5003	0.6791
Mycobacterium ulcerans	acyl-CoA dehydrogenase	0.0031	0.0533	0.5
Brugia malayi	MH1 domain containing protein	0.001	0.0099	0.0122
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0608	0.0814
Echinococcus multilocularis	Smad4	0.001	0.0099	0.0025
Brugia malayi	MH1 domain containing protein	0.001	0.0099	0.0122
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0074	0.0074
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Schistosoma mansoni	smad1 5 8 and	0.001	0.0099	0.0099
Schistosoma mansoni	smad	0.001	0.0099	0.0099
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0059	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0099	0.0122
Schistosoma mansoni	smad1 5 8 and	0.001	0.0099	0.0099
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2847	0.3859
Trichomonas vaginalis	helicase, putative	0.0008	0.0059	0.5
Schistosoma mansoni	smad1 5 8 and	0.001	0.0099	0.0099
Toxoplasma gondii	acyl-CoA dehydrogenase, middle domain-containing protein	0.025	0.5003	1
Trypanosoma brucei	acyl-CoA oxidase, putative	0.003	0.051	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0099	0.0099
Schistosoma mansoni	Smad4	0.001	0.0099	0.0099
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2847	0.3859
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.0044
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0118	0.0147
Loa Loa (eye worm)	acyl-CoA oxidase	0.0154	0.3046	0.4131
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 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
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	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: CHEMBL1530593

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 1390522