TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 373.401 | Formula: C23H19NO4
H donors: 1 H acceptors: 4 LogP: 4.01 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCCc2c1n(Cc1ccc(cc1)c1ccccc1)cc(c2=O)C(=O)O
InChi: 1S/C23H19NO4/c25-20-8-4-7-18-21(20)24(14-19(22(18)26)23(27)28)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-3,5-6,9-12,14H,4,7-8,13H2,(H,27,28)
InChiKey: MIPSWIHHZZXCHZ-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	ATP dependent Clp protease proteolytic subunit	0.0178	0.5383	0.9268
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0105	0.1938	0.3088
Schistosoma mansoni	tar DNA-binding protein	0.015	0.4059	0.6892
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0178	0.5383	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0105	0.1938	0.176
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0178	0.5383	1
Schistosoma mansoni	tar DNA-binding protein	0.015	0.4059	0.6892
Brugia malayi	Kringle domain containing protein	0.0084	0.0944	0.0743
Loa Loa (eye worm)	RNA binding protein	0.015	0.4059	0.4059
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0105	0.1938	0.3088
Loa Loa (eye worm)	TK/ROR protein kinase	0.0084	0.0944	0.0944
Brugia malayi	RNA binding protein	0.015	0.4059	0.3927
Schistosoma mansoni	peptidase Clp (S14 family)	0.0178	0.5383	0.9268
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0178	0.5383	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0178	0.5383	0.5
Schistosoma mansoni	tar DNA-binding protein	0.015	0.4059	0.6892
Brugia malayi	TAR-binding protein	0.015	0.4059	0.3927
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0117	0.2494	0.4084
Echinococcus multilocularis	geminin	0.0187	0.5791	1
Brugia malayi	Protein kinase domain containing protein	0.0084	0.0944	0.0743
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0178	0.5383	1
Schistosoma mansoni	hypothetical protein	0.0187	0.5791	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0105	0.1938	0.3088
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0178	0.5383	0.9268
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0105	0.1938	0.3088
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0178	0.5383	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0944	0.0944
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0105	0.1938	0.3088
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.015	0.4059	0.4059
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0105	0.1938	0.3088
Echinococcus multilocularis	tar DNA binding protein	0.015	0.4059	0.6892
Echinococcus granulosus	peptidase Clp S14 family	0.0117	0.2494	0.4084
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0117	0.2494	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0178	0.5383	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0178	0.5383	1
Onchocerca volvulus	Huntingtin homolog	0.0146	0.3874	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0276	1	1
Echinococcus granulosus	tissue type plasminogen activator	0.0084	0.0944	0.1304
Loa Loa (eye worm)	hypothetical protein	0.0146	0.3874	0.3874
Schistosoma mansoni	hypothetical protein	0.0084	0.0944	0.1304
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0178	0.5383	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0084	0.0944	0.5
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0178	0.5383	0.5
Schistosoma mansoni	hypothetical protein	0.0187	0.5791	1
Onchocerca volvulus	Huntingtin homolog	0.0146	0.3874	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0084	0.0944	0.1304
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0117	0.2494	1
Loa Loa (eye worm)	hypothetical protein	0.0178	0.5383	0.5383
Schistosoma mansoni	tar DNA-binding protein	0.015	0.4059	0.6892
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0178	0.5383	1
Echinococcus granulosus	geminin	0.0187	0.5791	1
Loa Loa (eye worm)	hypothetical protein	0.0146	0.3874	0.3874
Brugia malayi	hypothetical protein	0.0146	0.3874	0.3739
Loa Loa (eye worm)	TAR-binding protein	0.015	0.4059	0.4059
Brugia malayi	RNA recognition motif domain containing protein	0.015	0.4059	0.3927
Brugia malayi	Probable ClpP-like protease	0.0178	0.5383	0.5281
Echinococcus granulosus	tar DNA binding protein	0.015	0.4059	0.6892
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0105	0.1938	0.1938
Leishmania major	hypothetical protein, conserved	0.0084	0.0944	1
Schistosoma mansoni	tar DNA-binding protein	0.015	0.4059	0.6892
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0105	0.1938	0.3088

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 70 %	Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as increase in EC20 of concentration acetylcholine-induced calcium mobilization by FLIPR assay relative to acetylcholine	ChEMBL.	20346667
Activity (functional)	= 4890 nM	Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inflection point for increase of EC20 of acetylcholine-induced calcium mobilization by FLIPR assay	ChEMBL.	20346667

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: CHEMBL1091935

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1120009