TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.885 | Formula: C20H18ClFN2O3S
H donors: 1 H acceptors: 2 LogP: 3.99 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1Cn1c(=O)sc(c1C)C(=O)NCc1ccc(cc1)F)Cl
InChi: 1S/C20H18ClFN2O3S/c1-12-18(19(25)23-10-13-3-6-16(22)7-4-13)28-20(26)24(12)11-14-9-15(21)5-8-17(14)27-2/h3-9H,10-11H2,1-2H3,(H,23,25)
InChiKey: MUHKTTPBPQNVNP-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	synuclein, alpha (non A4 component of amyloid precursor)	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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
Echinococcus multilocularis	nAChR subunit	0.0053	0.1398	0.5097
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.1398	0.5097
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0053	0.1398	0.5097
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2742	0.2742
Echinococcus multilocularis	glycine receptor subunit beta	0.0053	0.1398	0.5097
Loa Loa (eye worm)	ACC-1 protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Schistosoma mansoni	nAChR subunit	0.0053	0.1398	0.1398
Echinococcus granulosus	glycine receptor subunit beta	0.0053	0.1398	0.5097
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2742	0.2742
Brugia malayi	MH2 domain containing protein	0.0144	0.6613	0.6613
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0053	0.1398	0.5097
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0053	0.1398	0.1398
Onchocerca volvulus		0.0053	0.1398	0.1398
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0053	0.1398	0.5097
Onchocerca volvulus		0.0203	1	1
Schistosoma mansoni	nAChR subunit	0.0053	0.1398	0.1398
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0053	0.1398	0.5097
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0203	1	1
Loa Loa (eye worm)	LGC-31 protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0203	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2742	0.2742
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Schistosoma mansoni	nAChR subunit	0.0053	0.1398	0.1398
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0053	0.1398	0.5097
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0053	0.1398	0.5097
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0053	0.1398	0.5097
Onchocerca volvulus		0.0203	1	1
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0053	0.1398	0.5097
Schistosoma mansoni	nAChR subunit	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Brugia malayi	Cation transporter family protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0203	1	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.1398	0.5097
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0053	0.1398	0.5097
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2742	0.2742
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0053	0.1398	0.5097
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2742	0.2742
Echinococcus granulosus	glycine receptor subunit beta	0.0053	0.1398	0.5097
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	ACC-1 protein	0.0053	0.1398	0.1398
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2742	0.2742
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Schistosoma mansoni	nAChR subunit	0.0053	0.1398	0.1398
Brugia malayi	RNA binding protein	0.0076	0.2742	0.2742
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0053	0.1398	0.1398
Onchocerca volvulus		0.0053	0.1398	0.1398
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.6613	0.6613
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2742	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0053	0.1398	0.5097
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.1398	0.1398
Schistosoma mansoni	nAChR subunit	0.0053	0.1398	0.1398
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.1398	0.1398
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.6613	0.6613
Entamoeba histolytica	hypothetical protein	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0053	0.1398	0.1398
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0053	0.1398	0.5097
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.1398	0.1398
Onchocerca volvulus		0.0053	0.1398	0.1398
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.1398	0.1398
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.1398	0.5097
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.1398	0.1398
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.1398	0.1398
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2742	0.2742
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0053	0.1398	0.1398
Schistosoma mansoni	nAChR subunit	0.0053	0.1398	0.1398
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0053	0.1398	0.1398
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0053	0.1398	0.1398
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2742	0.2742
Onchocerca volvulus		0.0203	1	1
Brugia malayi	Cation transporter family protein	0.0053	0.1398	0.1398
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.1398	0.5097
Loa Loa (eye worm)	hypothetical protein	0.0179	0.8602	0.8602
Brugia malayi	TAR-binding protein	0.0076	0.2742	0.2742
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0053	0.1398	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.1398	0.5097
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.1398	0.1398
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0053	0.1398	0.5097
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1398	0.1398
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.1398	0.1398
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.1398	0.5097
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2742	0.2742
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2742	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.1398	0.1398
Brugia malayi	excitatory GABA receptor EXP-1A	0.0053	0.1398	0.1398
Echinococcus granulosus	nAChR subunit	0.0053	0.1398	0.5097
Echinococcus multilocularis	glycine receptor subunit beta	0.0053	0.1398	0.5097
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0053	0.1398	0.1398
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0203	1	1
Onchocerca volvulus	Putative nachr subunit	0.0053	0.1398	0.1398
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0053	0.1398	0.5097
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0053	0.1398	0.1398
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0053	0.1398	0.1398
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0053	0.1398	0.1398
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0053	0.1398	0.1398
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.1398	0.1398
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0053	0.1398	0.5097

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.9953 uM	PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 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)	19.9526 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 uM	PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	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: CHEMBL1891374

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1584382