TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 372.417 | Formula: C23H20N2O3
H donors: 0 H acceptors: 2 LogP: 5.2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1ccc2n(c1)c(Cc1ccccc1OC)c(n2)c1ccccc1
InChi: 1S/C23H20N2O3/c1-27-20-11-7-6-10-17(20)14-19-22(16-8-4-3-5-9-16)24-21-13-12-18(15-25(19)21)23(26)28-2/h3-13,15H,14H2,1-2H3
InChiKey: SWWXFZWZJRNENV-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
Bacillus subtilis (strain 168)	ATP-dependent Clp protease proteolytic subunit	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Theileria parva	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	ko:K06275 parvin, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma mansoni	peptidase Clp (S14 family)	Get druggable targets OG5_127187	All targets in OG5_127187
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium yoelii	ATP-dependent Clp protease, proteolytic subunit ClpP, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Theileria parva	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Brugia malayi	Probable ClpP-like protease	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus granulosus	peptidase Clp S14 family	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	Get druggable targets OG5_127187	All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus multilocularis	peptidase Clp (S14 family)	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative	Get druggable targets OG5_127187	All targets in OG5_127187
Neospora caninum	ATP-dependent Clp protease proteolytic subunit, related	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium berghei	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Babesia bovis	ATP-dependent Clp protease proteolytic subunit 1, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127187	All targets in OG5_127187
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium knowlesi	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	ATP-dependent Clp protease proteolytic subunit	197 aa	172 aa	57.0 %
Onchocerca volvulus	Putative V-type proton ATPase subunit F	ATP-dependent Clp protease proteolytic subunit	197 aa	194 aa	54.1 %
Babesia bovis	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	188 aa	41.5 %
Plasmodium yoelii	Clp protease	ATP-dependent Clp protease proteolytic subunit	197 aa	183 aa	36.6 %
Plasmodium knowlesi	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	189 aa	36.0 %
Plasmodium berghei	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	180 aa	36.7 %
Babesia bovis	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	188 aa	41.5 %
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	ATP-dependent Clp protease proteolytic subunit	197 aa	186 aa	40.3 %
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	ATP-dependent Clp protease proteolytic subunit	197 aa	183 aa	36.1 %
Schistosoma mansoni	neuropeptide receptor	ATP-dependent Clp protease proteolytic subunit	197 aa	174 aa	20.1 %
Chlamydia trachomatis	hypothetical protein	ATP-dependent Clp protease proteolytic subunit	197 aa	171 aa	22.8 %
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	189 aa	35.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0203	0.1239	1
Echinococcus granulosus	neuroligin	0.0203	0.1239	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1239	0.1082
Onchocerca volvulus		0.0203	0.1239	1
Echinococcus granulosus	carboxylesterase 5A	0.1202	1	1
Onchocerca volvulus		0.0203	0.1239	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.1202	1	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0082	0.0176	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1164	0.9664	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0203	0.1239	0.1239
Echinococcus multilocularis	acetylcholinesterase	0.1202	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0203	0.1239	0.1082
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0203	0.1239	0.5
Brugia malayi	hypothetical protein	0.0203	0.1239	0.1082
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0285	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1202	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0203	0.1239	0.1082
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0094	0.0285	0.0285
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1082	0.8945	1
Echinococcus granulosus	microtubule associated protein 2	0.0667	0.5303	0.5303
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0082	0.0176	0.0176
Mycobacterium ulcerans	carboxylesterase, LipT	0.0203	0.1239	0.112
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1239	0.1082
Brugia malayi	Carboxylesterase family protein	0.1202	1	1
Echinococcus multilocularis	microtubule associated protein 2	0.0667	0.5303	0.5303
Echinococcus granulosus	acetylcholinesterase	0.1202	1	1
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1239	0.1082
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0203	0.1239	0.1385
Loa Loa (eye worm)	carboxylesterase	0.0203	0.1239	0.1082
Trichomonas vaginalis	spcc417.12 protein, putative	0.0203	0.1239	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0082	0.0176	0.0176
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0082	0.0176	0.0176
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0285	0.5
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0082	0.0176	0.6168
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0094	0.0285	1
Brugia malayi	Carboxylesterase family protein	0.0203	0.1239	0.1082
Onchocerca volvulus		0.0203	0.1239	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0203	0.1239	0.1082
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0203	0.1239	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1239	0.1082
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0082	0.0176	0.0176
Schistosoma mansoni	microtubule-associated protein tau	0.0667	0.5303	0.5219
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1164	0.9664	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0094	0.0285	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0203	0.1239	0.1385
Echinococcus multilocularis	neuroligin	0.0203	0.1239	0.1239
Brugia malayi	Probable ClpP-like protease	0.0094	0.0285	0.0111
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0285	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0285	1
Loa Loa (eye worm)	hypothetical protein	0.1202	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.1202	1	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0094	0.0285	0.0111
Schistosoma mansoni	BC026374 protein (S09 family)	0.0203	0.1239	0.1082
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0285	0.0115
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0285	1
Leishmania major	UDP-galactopyranose mutase	0.0082	0.0176	0.5
Echinococcus multilocularis		0.0082	0.0176	0.0176
Schistosoma mansoni	acetylcholinesterase	0.0203	0.1239	0.1082
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0094	0.0285	1
Onchocerca volvulus		0.0203	0.1239	1
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1239	0.1082
Echinococcus granulosus	acetylcholinesterase	0.1202	1	1
Schistosoma mansoni	gliotactin	0.0203	0.1239	0.1082
Echinococcus multilocularis	acetylcholinesterase	0.1202	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0203	0.1239	0.1385
Loa Loa (eye worm)	carboxylesterase	0.1202	1	1
Brugia malayi	Carboxylesterase family protein	0.0203	0.1239	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0285	0.0111
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0094	0.0285	0.0115
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0094	0.0285	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0203	0.1239	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1239	0.1082
Mycobacterium tuberculosis	Possible oxidoreductase	0.0082	0.0176	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1239	0.1082
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0094	0.0285	0.0285
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0082	0.0176	0.0197
Brugia malayi	Carboxylesterase family protein	0.0203	0.1239	0.1082
Brugia malayi	Carboxylesterase family protein	0.0203	0.1239	0.1082
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0203	0.1239	0.1239
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0082	0.0176	0.5
Loa Loa (eye worm)	hypothetical protein	0.1202	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0203	0.1239	0.1239
Loa Loa (eye worm)	carboxylesterase	0.0203	0.1239	0.1082
Echinococcus multilocularis	para nitrobenzyl esterase	0.0203	0.1239	0.1239
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0203	0.1239	0.1239

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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: CHEMBL2144511

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 1703512