TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.485 | Formula: C19H25N3O4S
H donors: 1 H acceptors: 3 LogP: 2.39 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NC(=O)CN(C(=O)CSCc1c(C)noc1C)CC
InChi: 1S/C19H25N3O4S/c1-5-22(10-18(23)20-15-6-8-16(25-4)9-7-15)19(24)12-27-11-17-13(2)21-26-14(17)3/h6-9H,5,10-12H2,1-4H3,(H,20,23)
InChiKey: KULSPIORNAEPTD-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	clathrin heavy chain, putative	0.0066	0.1429	0.5
Loa Loa (eye worm)	clathrin	0.0236	1	1
Schistosoma mansoni	clathrin heavy chain	0.0066	0.1429	0.1494
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0908	0.0862
Echinococcus multilocularis	clathrin heavy chain	0.0236	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0908	0.0725
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0908	0.0862
Loa Loa (eye worm)	hypothetical protein	0.006	0.1158	0.098
Schistosoma mansoni	hypothetical protein	0.0205	0.8441	1
Trypanosoma brucei	clathrin heavy chain	0.0143	0.532	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1158	0.098
Schistosoma mansoni	hypothetical protein	0.0205	0.8441	1
Trichomonas vaginalis	clathrin heavy chain, putative	0.0037	0	0.5
Echinococcus multilocularis	geminin	0.0205	0.8441	0.8285
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1158	0.098
Trypanosoma brucei	clathrin heavy chain, putative	0.0143	0.532	0.5
Echinococcus granulosus	clathrin heavy chain	0.0236	1	1
Trypanosoma cruzi	clathrin heavy chain, putative	0.0143	0.532	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1158	0.098
Plasmodium vivax	clathrin heavy chain, putative	0.0158	0.6109	0.5
Giardia lamblia	Clathrin heavy chain	0.0066	0.1429	0.5
Entamoeba histolytica	clathrin heavy chain, putative	0.0158	0.6109	1
Leishmania major	clathrin heavy chain, putative	0.0143	0.532	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0908	0.0862
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0908	0.0725
Plasmodium falciparum	clathrin heavy chain, putative	0.0125	0.4421	0.5
Echinococcus granulosus	geminin	0.0205	0.8441	0.8285
Schistosoma mansoni	clathrin heavy chain	0.0066	0.1429	0.1494

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 66 uM	PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	> 66 uM	PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1.2995 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)	5.6234 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1724079

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 1480891