TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 263.676 | Formula: C13H10ClNO3
H donors: 1 H acceptors: 2 LogP: 2.39 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)COC(=O)c1cccc(=O)[nH]1
InChi: 1S/C13H10ClNO3/c14-10-6-4-9(5-7-10)8-18-13(17)11-2-1-3-12(16)15-11/h1-7H,8H2,(H,15,16)
InChiKey: MEULEAFJINXPTC-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0029	0.0131	0.0071
Echinococcus multilocularis	musashi	0.0032	0.0157	0.0097
Schistosoma mansoni	lamin	0.0032	0.0157	0.0385
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Schistosoma mansoni	lamin	0.0032	0.0157	0.0385
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0131	0.0385
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Brugia malayi	Ets-domain containing protein	0.0085	0.0728	0.2822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0131	0.0385
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0151	0.0586
Loa Loa (eye worm)	phosphatidylinositol 3	0.0052	0.0373	0.1446
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.018	0.0155
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0052	0.0373	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0029	0.0131	0.0092
Echinococcus multilocularis	lamin	0.0032	0.0157	0.0097
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.006	0.0129
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0193	0.0528
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Echinococcus granulosus	intermediate filament protein	0.0032	0.0157	0.0126
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0029	0.0131	0.0414
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0193	0.0172
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0193	0.075
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0052	0.0373	0.1241
Trichomonas vaginalis	set domain proteins, putative	0.0277	0.2793	1
Echinococcus granulosus	GA binding protein alpha chain	0.0085	0.0728	0.0865
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0193	0.0134
Brugia malayi	FAT domain containing protein	0.0022	0.006	0.0234
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0052	0.0373	0.1241
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.074	0.7776	0.7763
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0029	0.0131	0.0282
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0029	0.0131	0.0509
Onchocerca volvulus		0.0277	0.2793	1
Onchocerca volvulus		0.0035	0.0193	0.0137
Brugia malayi	Fli-1 protein	0.0257	0.2579	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.006	0.0234
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0052	0.0373	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0131	0.0385
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0052	0.0373	0.1352
Brugia malayi	intermediate filament protein	0.0032	0.0157	0.061
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0167	0.0514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0052	0.0373	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0052	0.0373	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0157	0.0385
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0052	0.0373	0.0315
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0193	0.0528
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0373	0.1446
Leishmania major	hypothetical protein, conserved	0.0269	0.2709	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0025	0.0095
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0052	0.0373	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0052	0.0373	0.0315
Echinococcus granulosus	lamin	0.0032	0.0157	0.0126
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0193	0.0528
Plasmodium vivax	SET domain protein, putative	0.0035	0.0193	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0131	0.0385
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0131	0.0509
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Echinococcus multilocularis	GA binding protein alpha chain	0.0085	0.0728	0.0672
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0052	0.0373	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0259	0.2602	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Loa Loa (eye worm)	phosphatidylinositol 3	0.0052	0.0373	0.1446
Echinococcus multilocularis	lamin dm0	0.0032	0.0157	0.0097
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Loa Loa (eye worm)	fli-1 protein	0.0257	0.2579	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0373	0.1446
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0193	0.0528
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0193	0.0134
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0052	0.0373	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0157	0.061
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0157	0.061
Echinococcus multilocularis	serine protein kinase ATM	0.0029	0.0131	0.0071
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0029	0.0131	0.0414
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0131	0.0385
Brugia malayi	Pre-SET motif family protein	0.0035	0.0193	0.075
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0085	0.0728	0.2822
Trypanosoma cruzi	target of rapamycin kinase 3	0.0052	0.0373	0.1352
Echinococcus granulosus	lamin dm0	0.0032	0.0157	0.0126
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.074	0.7776	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0167	0.0514
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0052	0.0373	0.1352
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0052	0.0373	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0029	0.0131	0.0509
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0052	0.0373	0.0405
Schistosoma mansoni	hypothetical protein	0.006	0.0468	0.1618
Brugia malayi	Pre-SET motif family protein	0.0243	0.2432	0.9429
Echinococcus granulosus	serine protein kinase ATM	0.0029	0.0131	0.0092
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0193	0.257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0131	0.0385
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0032	0.0167	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0032	0.0167	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Schistosoma mansoni	gabp alpha	0.0085	0.0728	0.265
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0167	0.0648
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0052	0.0373	1
Giardia lamblia	GTOR	0.0052	0.0373	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0596	0.2311
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0157	0.061
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0373	0.1259
Brugia malayi	Ets-domain containing protein	0.0085	0.0728	0.2822
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0243	0.2432	0.9429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0131	0.0385
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0029	0.0131	0.0282
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0052	0.0373	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0131	0.0385
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0157	0.061
Schistosoma mansoni	ets-related	0.0257	0.2579	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0052	0.0373	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 26 uM	Inhibition of MMP1 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 26 uM	Inhibition of MMP1 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 47 uM	Inhibition of MMP12 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 47 uM	Inhibition of MMP12 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 68 uM	Inhibition of MMP9 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 68 uM	Inhibition of MMP9 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 69 uM	Inhibition of MMP2 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 69 uM	Inhibition of MMP2 (unknown origin)	ChEMBL.	18029173

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: CHEMBL254238

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 502808