TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 365.758 | Formula: C18H14ClF2NO3
H donors: 1 H acceptors: 1 LogP: 4.34 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2[nH]c(C)c(c(=O)c2cc1Cl)c1ccc(c(c1F)F)OC
InChi: 1S/C18H14ClF2NO3/c1-8-15(9-4-5-13(24-2)17(21)16(9)20)18(23)10-6-11(19)14(25-3)7-12(10)22-8/h4-7H,1-3H3,(H,22,23)
InChiKey: KXGQXQABBBNBFN-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
Loa Loa (eye worm)	hypothetical protein	0.0296548	0.577308	0.577308
Echinococcus granulosus	cathepsin l1	0.0440984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Loa Loa (eye worm)	fibroinase	0.0440984	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0440984	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0229145	0.380051	0.32843
Echinococcus multilocularis	cathepsin b	0.0184031	0.248026	0.248026
Onchocerca volvulus		0.0440984	1	1
Giardia lamblia	Cathepsin B precursor	0.0125545	0.0768667	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Schistosoma mansoni	tyrosine kinase	0.0236075	0.400333	0.400333
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0229145	0.380051	0.380051
Trypanosoma cruzi	cruzipain precursor, putative	0.0440984	1	1
Echinococcus multilocularis	cysteine protease	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0229145	0.380051	0.32843
Onchocerca volvulus	Cathepsin L homolog	0.0440984	1	1
Loa Loa (eye worm)	cysteine protease	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0296548	0.577308	0.542111
Leishmania major	cathepsin L-like protease	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Echinococcus multilocularis		0.019591	0.28279	0.28279
Leishmania major	cathepsin L-like protease	0.0440984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0144436	0.13215	0.13215
Echinococcus multilocularis	cathepsin L cysteine protease	0.0440984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0296548	0.577308	0.577308
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0229145	0.380051	0.32843
Brugia malayi	Cathepsin L-like precursor	0.0296548	0.577308	0.577308
Plasmodium vivax	vivapain-3	0.0229145	0.380051	0.28565
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Plasmodium vivax	vivapain-1	0.0229145	0.380051	0.28565
Onchocerca volvulus		0.0440984	1	1
Loa Loa (eye worm)	cathepsin B	0.0125545	0.0768667	0.0768667
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0229145	0.380051	0.380051
Echinococcus granulosus	cysteine protease	0.0229145	0.380051	0.380051
Toxoplasma gondii	cathepsin CPL	0.0440984	1	1
Onchocerca volvulus		0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0144436	0.13215	0.0598863
Leishmania major	cathepsin L-like protease	0.0440984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Echinococcus multilocularis	cathepsin L	0.0229145	0.380051	0.380051
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0296548	0.577308	0.542111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0440984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0440984	1	1
Entamoeba histolytica	cysteine protease, putative	0.0440984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0296548	0.577308	0.577308
Leishmania major	cathepsin L-like protease	0.0440984	1	1
Brugia malayi	cathepsin L-like precursor	0.0296548	0.577308	0.577308
Loa Loa (eye worm)	hypothetical protein	0.0440984	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0184031	0.248026	0.248026
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0440984	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.02371	0.403333	0.403333
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0229145	0.380051	0.32843
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0144436	0.13215	0.13215
Trypanosoma cruzi	cysteine peptidase, putative	0.0440984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0144436	0.13215	0.13215
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0184031	0.248026	0.185411
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0440984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0440984	1	1
Onchocerca volvulus		0.0440984	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0229145	0.380051	0.380051
Entamoeba histolytica	cysteine proteinase, putative	0.0440984	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0440984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0440984	1	1
Echinococcus granulosus	cathepsin b	0.0184031	0.248026	0.248026
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Onchocerca volvulus		0.0440984	1	1
Giardia lamblia	Cathepsin B precursor	0.0125545	0.0768667	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0229145	0.380051	0.380051
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0296548	0.577308	0.542111
Leishmania major	cathepsin L-like protease	0.0440984	1	1
Plasmodium vivax	vivapain-2	0.0440984	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0184031	0.248026	0.248026
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Giardia lamblia	Cathepsin B precursor	0.0125545	0.0768667	0.5
Brugia malayi	Cathepsin L-like precursor	0.0440984	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0184031	0.248026	0.248026
Onchocerca volvulus	Cathepsin F homolog	0.0440984	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0440984	1	1
Echinococcus granulosus	cathepsin b	0.0184031	0.248026	0.248026
Echinococcus granulosus	cathepsin l1	0.0296548	0.577308	0.577308
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0296548	0.577308	0.318182
Leishmania major	cathepsin L-like protease	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0184031	0.248026	0.248026
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0440984	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0440984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0229145	0.380051	0.32843
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0440984	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0184031	0.248026	0.248026
Loa Loa (eye worm)	hypothetical protein	0.0296548	0.577308	0.577308
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0320777	0.648214	0.648214
Loa Loa (eye worm)	hypothetical protein	0.0144436	0.13215	0.13215
Echinococcus granulosus	epidermal growth factor receptor	0.0320777	0.648214	0.648214
Schistosoma mansoni	tyrosine kinase	0.0236075	0.400333	0.400333
Plasmodium vivax	vivapain-2	0.0440984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0229145	0.380051	0.32843
Echinococcus granulosus	cathepsin L cysteine protease	0.0229145	0.380051	0.380051
Loa Loa (eye worm)	ctsf protein	0.0440984	1	1
Schistosoma mansoni	tyrosine kinase	0.0236075	0.400333	0.400333
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Brugia malayi	Furin-like cysteine rich region family protein	0.0320777	0.648214	0.648214
Onchocerca volvulus	Cathepsin L homolog	0.0440984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0229145	0.380051	0.380051
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0440984	1	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0144436	0.13215	0.13215
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0229145	0.380051	0.32843
Echinococcus multilocularis	cathepsin b	0.0184031	0.248026	0.248026
Brugia malayi	Cathepsin L-like precursor	0.0440984	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0296548	0.577308	0.577308
Onchocerca volvulus		0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Schistosoma mansoni	tyrosine kinase	0.02371	0.403333	0.403333
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0440984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0440984	1	1
Echinococcus granulosus	epidermal growth factor receptor	0.02371	0.403333	0.403333
Echinococcus granulosus	cathepsin L	0.0229145	0.380051	0.380051
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0144436	0.13215	0.13215
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0125545	0.0768667	0.0768667
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0440984	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0229145	0.380051	0.32843
Leishmania major	cysteine peptidase A (CPA)	0.0440984	1	1
Onchocerca volvulus		0.0440984	1	1
Echinococcus multilocularis	cysteine protease	0.0440984	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0320777	0.648214	0.648214
Trypanosoma cruzi	cruzipain precursor, putative	0.0144436	0.13215	0.0598863
Trypanosoma cruzi	cysteine protease, putative	0.0229145	0.380051	0.32843
Loa Loa (eye worm)	hypothetical protein	0.0184031	0.248026	0.248026
Schistosoma mansoni	cathepsin F (C01 family)	0.0440984	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0144436	0.13215	0.13215
Leishmania major	cathepsin L-like protease	0.0440984	1	1
Leishmania major	cathepsin L-like protease	0.0440984	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0296548	0.577308	0.577308
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0440984	1	1
Schistosoma mansoni	tyrosine kinase	0.02371	0.403333	0.403333
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.02371	0.403333	0.403333
Brugia malayi	Cathepsin L-like precursor	0.0440984	1	1
Schistosoma mansoni	tyrosine kinase	0.0320777	0.648214	0.648214
Echinococcus multilocularis	cathepsin L cysteine protease	0.0440984	1	1
Schistosoma mansoni	cathepsin s	0.0144436	0.13215	0.13215
Plasmodium vivax	unspecified product	0.0229145	0.380051	0.28565
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0440984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0440984	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0440984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0440984	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 157 nM	Antimalarial activity against multi-drug-resistant Plasmodium falciparum W2 infected in human type A+ erythrocytes assessed as growth inhibition after 72 hrs by SYBR Green I assay	ChEMBL.	25148516
EC50 (ADMET)	> 27.3 uM	Cytotoxicity against mouse J774 cells after 72 hrs by CellTiter 96 assay	ChEMBL.	25148516

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	25148516

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: CHEMBL3361383

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 954737