TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.888 | Formula: C22H23ClFN3O3
H donors: 1 H acceptors: 3 LogP: 3.66 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCC[C@@]1(NC(=O)N(C1=O)CC(=O)N(Cc1c(F)cccc1Cl)C)c1ccccc1
InChi: 1S/C22H23ClFN3O3/c1-3-12-22(15-8-5-4-6-9-15)20(29)27(21(30)25-22)14-19(28)26(2)13-16-17(23)10-7-11-18(16)24/h4-11H,3,12-14H2,1-2H3,(H,25,30)/t22-/m1/s1
InChiKey: LYOOCPLGHJKLEG-JOCHJYFZSA-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	acetylcholinesterase	0.1043	1	1
Echinococcus multilocularis	acetylcholinesterase	0.1043	1	1
Echinococcus granulosus	acetylcholinesterase	0.1043	1	1
Loa Loa (eye worm)	carboxylesterase	0.1043	1	1
Brugia malayi	Carboxylesterase family protein	0.0176	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0176	0.118	0.118
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0176	0.118	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1043	1	1
Onchocerca volvulus		0.0176	0.118	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0176	0.118	0.5
Onchocerca volvulus		0.0176	0.118	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.1043	1	1
Loa Loa (eye worm)	hypothetical protein	0.0176	0.118	0.118
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0176	0.118	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.1043	1	1
Onchocerca volvulus		0.0176	0.118	0.5
Onchocerca volvulus		0.0176	0.118	0.5
Brugia malayi	Carboxylesterase family protein	0.0176	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.1043	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0176	0.118	0.5
Loa Loa (eye worm)	hypothetical protein	0.0176	0.118	0.118
Trichomonas vaginalis	spcc417.12 protein, putative	0.0176	0.118	0.5
Loa Loa (eye worm)	hypothetical protein	0.1043	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0176	0.118	0.5
Onchocerca volvulus		0.0176	0.118	0.5
Loa Loa (eye worm)	hypothetical protein	0.0176	0.118	0.118
Echinococcus multilocularis	acetylcholinesterase	0.1043	1	1
Brugia malayi	hypothetical protein	0.0176	0.118	0.118
Loa Loa (eye worm)	carboxylesterase	0.0176	0.118	0.118
Brugia malayi	Carboxylesterase family protein	0.0176	0.118	0.118
Brugia malayi	Carboxylesterase family protein	0.0176	0.118	0.118
Echinococcus granulosus	carboxylesterase 5A	0.1043	1	1
Loa Loa (eye worm)	carboxylesterase	0.0176	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0176	0.118	0.118
Loa Loa (eye worm)	hypothetical protein	0.0176	0.118	0.118
Brugia malayi	Carboxylesterase family protein	0.1043	1	1
Loa Loa (eye worm)	hypothetical protein	0.0176	0.118	0.118

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	> 80 %	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae 6xHis-tagged histone acetyltransferase Rtt109 using H3n21 peptide and acetyl-coenzyme A as substrate assessed as residual activity measured release of coenzyme A up to 100 uM incubated for 5 mins prior to acetyl-coenzyme A addition measured every 2 mins for 10 mins by ThioGlo1 assay relative to control	ChEMBL.	23587423
IC50 (binding)	= 25 uM	Inhibition of JMJD2A tudor domain (unknown origin) using histone H4 peptide trimethylated on lysine 20 as substrate	ChEMBL.	23587423
Inhibition (binding)	= 33 %	Irreversible inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae 6xHis-tagged histone acetyltransferase Rtt109 using H3n21 peptide as substrate assessed as release of coenzyme A at 1.5 uM after 4 hrs by 10 fold dilution assay relative to control	ChEMBL.	23587423
Inhibition (binding)	= 47 %	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae 6xHis-tagged histone acetyltransferase Rtt109 using H3n21 peptide as substrate assessed as release of coenzyme A at 1.5 uM by ThioGlo1 assay relative to control	ChEMBL.	23587423
Inhibition (binding)	= 50 %	Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae 6xHis-tagged histone acetyltransferase Rtt109 using H3n21 peptide and acetyl-coenzyme A as substrate assessed as release of coenzyme A at 56 1.3 nM incubated for 5 mins prior to acetyl-coenzyme A addition measured every 2 mins for 10 mins by ThioGlo1 assay relative to control	ChEMBL.	23587423

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: CHEMBL2387280

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 1782708