TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.92 | Formula: C21H20ClN3O3S
H donors: 0 H acceptors: 2 LogP: 3.57 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CCn1cccc2c1=Nc1ccc(cc1N(S2(=O)=O)C)Cl
InChi: 1S/C21H20ClN3O3S/c1-24-19-14-16(22)7-10-18(19)23-21-20(29(24,26)27)4-3-12-25(21)13-11-15-5-8-17(28-2)9-6-15/h3-10,12,14H,11,13H2,1-2H3
InChiKey: FYQRXNUCCBISMJ-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Niemann Pick C1 protein	0.0673	0.6406	0.6406
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0133	0.0762	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0343	0.2962	0.2962
Echinococcus granulosus	expressed conserved protein	0.0632	0.5979	0.5979
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0078	0.018	0.018
Schistosoma mansoni	hypothetical protein	0.0278	0.2279	0.3215
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0133	0.0762	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0078	0.018	0.0537
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0078	0.018	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0337	0.2891	0.4513
Schistosoma mansoni	patched 1	0.0343	0.2962	0.4179
Schistosoma mansoni	hypothetical protein	0.0278	0.2279	0.3215
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0078	0.018	0.5
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0343	0.2962	0.4624
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0078	0.018	0.0253
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0133	0.0762	0.1074
Plasmodium vivax	RNA helicase-1, putative	0.0078	0.018	0.5
Treponema pallidum	ATP-dependent RNA helicase	0.0078	0.018	0.5
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0078	0.018	0.018
Echinococcus multilocularis	expressed conserved protein	0.0632	0.5979	0.5979
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0078	0.018	0.018
Trichomonas vaginalis	conserved hypothetical protein	0.0343	0.2962	1
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0133	0.0762	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0078	0.018	0.018
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0673	0.6406	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0078	0.018	0.5
Brugia malayi	CHE-14 protein	0.0343	0.2962	0.4624
Loa Loa (eye worm)	hypothetical protein	0.0354	0.3068	0.4789
Echinococcus granulosus	sterol regulatory element binding protein	0.0343	0.2962	0.2962
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0738	0.7089	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0673	0.6406	1
Onchocerca volvulus	Bile acid receptor homolog	0.0337	0.2891	1
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0133	0.0762	0.0762
Schistosoma mansoni	hypothetical protein	0.0278	0.2279	0.3215
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0133	0.0762	0.1189
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0133	0.0762	0.0762
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0078	0.018	0.0537
Schistosoma mansoni	hypothetical protein	0.0278	0.2279	0.3215
Loa Loa (eye worm)	hypothetical protein	0.0673	0.6406	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.018	0.028
Brugia malayi	eukaryotic initiation factor 4A	0.0078	0.018	0.028
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0762	0.1189
Echinococcus granulosus	Protein patched homolog 1	0.0343	0.2962	0.2962
Echinococcus multilocularis	protein dispatched 1	0.0384	0.3389	0.3389
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0133	0.0762	1
Echinococcus multilocularis	protein patched	0.0343	0.2962	0.2962
Loa Loa (eye worm)	hypothetical protein	0.0343	0.2962	0.4624
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0078	0.018	1
Brugia malayi	ecdysteroid receptor	0.0337	0.2891	0.4513
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0078	0.018	0.5
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0133	0.0762	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0078	0.018	0.0621
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0078	0.018	0.0537
Echinococcus multilocularis	Niemann Pick C1 protein	0.0673	0.6406	0.6406
Echinococcus multilocularis	Niemann Pick C1 protein	0.1016	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 3 %	Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G1 phase after 21 hrs at 0.5 uM relative to control	ChEMBL.	16279796
Activity (functional)	= 3 %	Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G1 phase after 21 hrs at 0.5 uM relative to control	ChEMBL.	16279796
Activity (functional)	= 6 %	Cell cycle perturbations in mouse L1210 cells assessed as accumulation in S phase after 21 hrs at 0.5 uM relative to control	ChEMBL.	16279796
Activity (functional)	= 6 %	Cell cycle perturbations in mouse L1210 cells assessed as accumulation in S phase after 21 hrs at 0.5 uM relative to control	ChEMBL.	16279796
Activity (functional)	= 21 %	Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G2+M phase after 21 hrs at 0.5 uM relative to control	ChEMBL.	16279796
Activity (functional)	= 21 %	Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G2+M phase after 21 hrs at 0.5 uM relative to control	ChEMBL.	16279796
Activity (functional)	= 70 %	Cell cycle perturbations in mouse L1210 cells assessed as accumulation in 8N phase after 21 hrs at 0.5 uM relative to control	ChEMBL.	16279796
Activity (functional)	= 70 %	Cell cycle perturbations in mouse L1210 cells assessed as accumulation in 8N phase after 21 hrs at 0.5 uM relative to control	ChEMBL.	16279796
IC50 (functional)	= 0.23 uM	Antiproliferative activity against mouse L1210 cells after 48 hrs relative control	ChEMBL.	16279796
IC50 (functional)	= 0.23 uM	Antiproliferative activity against mouse L1210 cells after 48 hrs relative control	ChEMBL.	16279796

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	16279796

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

PubChem: 11495682

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 419575