TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 548.054 | Formula: C25H30ClN5O5S
H donors: 1 H acceptors: 5 LogP: 2.56 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COCOCCn1nnc(c1)CN1CC[S+](=O)(N(C(C1=O)C)Cc1ccc(cc1)c1ccc(cc1)Cl)[O-]
InChi: 1S/C25H30ClN5O5S/c1-19-25(32)29(16-24-17-30(28-27-24)11-13-36-18-35-2)12-14-37(33,34)31(19)15-20-3-5-21(6-4-20)22-7-9-23(26)10-8-22/h3-10,17,19H,11-16,18H2,1-2H3
InChiKey: AHGNPSIROFBFPF-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	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
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
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0097	0.4856	0.6086
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	0.7426	0.7426
Echinococcus granulosus	fructose bisphosphate aldolase class I	0.0097	0.4856	0.6086
Echinococcus multilocularis	geminin	0.012	0.7382	0.9251
Schistosoma mansoni	hypothetical protein	0.0082	0.33	0.4135
Loa Loa (eye worm)	fructose-bisphosphate aldolase 2	0.0097	0.4856	0.4856
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.33	0.33
Leishmania major	fructose-1,6-bisphosphate aldolase	0.0097	0.4856	0.5
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0097	0.4856	0.6086
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0097	0.4856	0.6086
Trichomonas vaginalis	AGC family protein kinase	0.0052	0	0.5
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0097	0.4856	0.5
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0097	0.4856	0.6086
Schistosoma mansoni	hypothetical protein	0.012	0.7382	0.9251
Plasmodium falciparum	fructose-bisphosphate aldolase	0.0097	0.4856	0.5
Schistosoma mansoni	lipoxygenase	0.0126	0.798	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0126	0.798	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.7426	0.7426
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0097	0.4856	0.5
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0097	0.4856	0.5
Brugia malayi	fructose-bisphosphate aldolase 2	0.0097	0.4856	0.4856
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	0.7426	0.7426
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0097	0.4856	0.6086
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0097	0.4856	0.5
Echinococcus multilocularis	fructose bisphosphate aldolase class I	0.0097	0.4856	0.6086
Plasmodium vivax	fructose 1,6-bisphosphate aldolase, putative	0.0097	0.4856	0.5
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0097	0.4856	0.6086
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.012	0.7426	0.7426
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0097	0.4856	0.5
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0126	0.798	1
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0097	0.4856	0.5
Entamoeba histolytica	protein kinase, putative	0.0052	0	0.5
Toxoplasma gondii	fructose-bisphosphate aldolase, putative	0.0097	0.4856	0.5
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0097	0.4856	0.6086
Loa Loa (eye worm)	hypothetical protein	0.0082	0.33	0.33
Trichomonas vaginalis	AGC family protein kinase	0.0052	0	0.5
Echinococcus granulosus	geminin	0.012	0.7382	0.9251
Schistosoma mansoni	lipoxygenase	0.0088	0.3889	0.4874
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0097	0.4856	0.6086
Trypanosoma brucei	fructose-bisphosphate aldolase, glycosomal, putative	0.0097	0.4856	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Loa Loa (eye worm)	fructose-bisphosphate aldolase 1	0.0097	0.4856	0.4856
Brugia malayi	fructose-bisphosphate aldolase 1	0.0097	0.4856	0.4856
Trichomonas vaginalis	AGC family protein kinase	0.0052	0	0.5
Schistosoma mansoni	hypothetical protein	0.012	0.7382	0.9251

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.4467 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)	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)	5.5972 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1895745

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1572167