TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 520.987 | Formula: C26H21ClN4O4S
H donors: 1 H acceptors: 5 LogP: 4.99 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C(CS(=O)(=O)c1cn(c2c1cccc2)Cc1cccc(c1)c1ccc(nc1)Cl)Nc1noc(c1)C
InChi: 1S/C26H21ClN4O4S/c1-17-11-25(30-35-17)29-26(32)16-36(33,34)23-15-31(22-8-3-2-7-21(22)23)14-18-5-4-6-19(12-18)20-9-10-24(27)28-13-20/h2-13,15H,14,16H2,1H3,(H,29,30,32)
InChiKey: KEVJUZXOEKNFTR-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
Rattus norvegicus	Muscarinic acetylcholine receptor M1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	Muscarinic acetylcholine receptor M1	460 aa	425 aa	22.1 %
Echinococcus granulosus	biogenic amine 5HT receptor	Muscarinic acetylcholine receptor M1	460 aa	432 aa	26.6 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Muscarinic acetylcholine receptor M1	460 aa	462 aa	23.4 %
Echinococcus multilocularis	serotonin receptor	Muscarinic acetylcholine receptor M1	460 aa	432 aa	26.6 %
Schistosoma mansoni	amine GPCR	Muscarinic acetylcholine receptor M1	460 aa	463 aa	27.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.012	0.1105	0.2469
Loa Loa (eye worm)	hypothetical protein	0.012	0.1105	0.2469
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.012	0.1105	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0337	0.4476	1
Chlamydia trachomatis	SWIB complex protein	0.0337	0.4476	0.5
Onchocerca volvulus		0.0337	0.4476	1
Schistosoma mansoni	zinc finger protein	0.012	0.1105	0.0784
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0337	0.4476	1
Trichomonas vaginalis	conserved hypothetical protein	0.0337	0.4476	0.5
Leishmania major	hypothetical protein, conserved	0.012	0.1105	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.012	0.1105	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0337	0.4476	0.379
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0337	0.4476	0.5
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0337	0.4476	0.379
Loa Loa (eye worm)	hypothetical protein	0.012	0.1105	0.2469
Echinococcus multilocularis	SWI:SNF matrix associated	0.0337	0.4476	0.379
Onchocerca volvulus		0.012	0.1105	0.0784
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.012	0.1105	0.2469
Leishmania major	hypothetical protein, conserved	0.012	0.1105	1
Onchocerca volvulus		0.012	0.1105	0.0784
Trypanosoma cruzi	hypothetical protein, conserved	0.012	0.1105	1
Onchocerca volvulus		0.012	0.1105	0.0784
Leishmania major	hypothetical protein, conserved	0.012	0.1105	1
Onchocerca volvulus		0.012	0.1105	0.0784
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.012	0.1105	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.012	0.1105	0.2469
Trypanosoma cruzi	hypothetical protein, conserved	0.012	0.1105	1
Chlamydia trachomatis	DNA topoisomerase I	0.0337	0.4476	0.5
Schistosoma mansoni	hypothetical protein	0.0337	0.4476	1
Schistosoma mansoni	brg-1 associated factor	0.0337	0.4476	1
Brugia malayi	brahma associated protein 60 kDa	0.0337	0.4476	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.012	0.1105	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.012	0.1105	1
Loa Loa (eye worm)	brahma associated protein	0.0337	0.4476	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0337	0.4476	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0337	0.4476	0.379
Leishmania major	hypothetical protein, conserved	0.012	0.1105	1
Schistosoma mansoni	TRABID protein (C64 family)	0.012	0.1105	0.0784
Trypanosoma cruzi	hypothetical protein, conserved	0.012	0.1105	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.1105	0.2469
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.012	0.1105	0.0784
Trypanosoma brucei	hypothetical protein, conserved	0.012	0.1105	1
Schistosoma mansoni	RNA binding protein	0.012	0.1105	0.0784
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.012	0.1105	0.2469
Schistosoma mansoni	hypothetical protein	0.0337	0.4476	1
Schistosoma mansoni	hypothetical protein	0.012	0.1105	0.0784
Schistosoma mansoni	fusion	0.012	0.1105	0.0784
Echinococcus granulosus	SWI:SNF matrix associated	0.0337	0.4476	0.379
Trypanosoma brucei	hypothetical protein, conserved	0.012	0.1105	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0337	0.4476	1
Plasmodium vivax	hypothetical protein, conserved	0.0337	0.4476	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.012	0.1105	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.012	0.1105	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.012	0.1105	1
Brugia malayi	brahma associated protein 60 kDa	0.0337	0.4476	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0337	0.4476	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.012	0.1105	0.2469
Brugia malayi	YY1-associated factor 2	0.012	0.1105	0.2469
Schistosoma mansoni	hypothetical protein	0.0337	0.4476	1
Leishmania major	hypothetical protein, conserved	0.012	0.1105	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.012	0.1105	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.1105	0.2469
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0337	0.4476	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0818	0.1828
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0337	0.4476	0.379

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 10 uM	Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay	ChEMBL.	21194936

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: CHEMBL1773103

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 1513903