TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.318 | Formula: C19H14FNO2
H donors: 0 H acceptors: 2 LogP: 4.03 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1C(=O)/C=C/c1cnc2c(c1)cccc2)F
InChi: 1S/C19H14FNO2/c1-23-19-9-7-15(20)11-16(19)18(22)8-6-13-10-14-4-2-3-5-17(14)21-12-13/h2-12H,1H3/b8-6+
InChiKey: RNQZFWNFPGNNAO-SOFGYWHQSA-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
Trypanosoma cruzi	20S proteasome subunit	0.0116608	0.02306	0.00314109
Trypanosoma cruzi	cruzipain precursor, putative	0.0124047	0.0316814	0.0119382
Leishmania major	cysteine peptidase A (CPA)	0.0124047	0.0316814	0.0119382
Mycobacterium ulcerans	proteasome PrcB	0.0959538	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Loa Loa (eye worm)	ctsf protein	0.0124047	0.0316814	0.0119382
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124047	0.0316814	0.0316814
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Echinococcus multilocularis	cysteine protease	0.0124047	0.0316814	0.0316814
Brugia malayi	Cathepsin L-like precursor	0.0124047	0.0316814	0.00882485
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0124047	0.0316814	0.00882485
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0124047	0.0316814	0.00882485
Loa Loa (eye worm)	hypothetical protein	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Brugia malayi	Cathepsin L-like precursor	0.0124047	0.0316814	0.00882485
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0158371	0.071463	0.0525309
Entamoeba histolytica	cysteine protease, putative	0.0124047	0.0316814	0.00882485
Echinococcus multilocularis	cathepsin b	0.0234535	0.159735	0.159735
Trypanosoma brucei	metacaspase	0.0158371	0.071463	0.0525309
Trichomonas vaginalis	conserved hypothetical protein	0.0158371	0.071463	0.0525309
Leishmania major	cathepsin L-like protease	0.0124047	0.0316814	0.0119382
Echinococcus multilocularis	caspase 2	0.0322258	0.261404	0.261404
Trypanosoma cruzi	cysteine peptidase, putative	0.0124047	0.0316814	0.0119382
Plasmodium vivax	vivapain-2	0.0124047	0.0316814	0.00882485
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Echinococcus multilocularis	cathepsin b	0.0234535	0.159735	0.159735
Brugia malayi	Proteasome A-type and B-type family protein	0.0959538	1	1
Trypanosoma cruzi	metacaspase 5, putative	0.0158371	0.071463	0.0525309
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0163887	0.0778552	0.0778552
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0959538	1	1
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0116608	0.02306	0.00314109
Echinococcus multilocularis	caspase 8	0.0158371	0.071463	0.071463
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124047	0.0316814	0.0316814
Trypanosoma cruzi	metacaspase 5, putative	0.0158371	0.071463	0.0525309
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Brugia malayi	Cell death protein 3 precursor	0.0322258	0.261404	0.24397
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Echinococcus multilocularis	caspase	0.0255082	0.183549	0.183549
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Brugia malayi	Cathepsin L-like precursor	0.0124047	0.0316814	0.00882485
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0124047	0.0316814	0.0316814
Trichomonas vaginalis	conserved hypothetical protein	0.0158371	0.071463	0.0525309
Leishmania major	proteasome beta 2 subunit, putative	0.0116608	0.02306	0.00314109
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Plasmodium vivax	vivapain-2	0.0124047	0.0316814	0.00882485
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0959538	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0124047	0.0316814	0.0119382
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0234535	0.159735	0.142603
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0116608	0.02306	0.02306
Trichomonas vaginalis	conserved hypothetical protein	0.0158371	0.071463	0.0525309
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Schistosoma mansoni	caspase-3 (C14 family)	0.0255082	0.183549	0.166902
Leishmania major	cathepsin L-like protease	0.0124047	0.0316814	0.0119382
Giardia lamblia	Proteasome subunit beta type 2	0.0116608	0.02306	0.00314109
Loa Loa (eye worm)	hypothetical protein	0.0163887	0.0778552	0.0590535
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Trypanosoma cruzi	cysteine peptidase, putative	0.0124047	0.0316814	0.0119382
Trypanosoma brucei	Metacaspase-4	0.0158371	0.071463	0.0525309
Echinococcus granulosus	caspase 2	0.0322258	0.261404	0.261404
Trichomonas vaginalis	conserved hypothetical protein	0.0158371	0.071463	0.0525309
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0234535	0.159735	0.142603
Loa Loa (eye worm)	hypothetical protein	0.0158371	0.071463	0.0525309
Loa Loa (eye worm)	hypothetical protein	0.0322258	0.261404	0.246345
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0234535	0.159735	0.142603
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0124047	0.0316814	0.00882485
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0116608	0.02306	0.00314109
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0124047	0.0316814	0.0119382
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0116608	0.02306	0.00314109
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Echinococcus granulosus	cathepsin l1	0.0124047	0.0316814	0.0316814
Brugia malayi	Cathepsin L-like precursor	0.0124047	0.0316814	0.00882485
Plasmodium vivax	hypothetical protein, conserved	0.0158371	0.071463	0.0495454
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0959538	1	0.5
Leishmania major	cathepsin L-like protease	0.0124047	0.0316814	0.0119382
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0959538	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124047	0.0316814	0.0316814
Toxoplasma gondii	cathepsin CPL	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Plasmodium falciparum	metacaspase-like protein	0.0158371	0.071463	0.0495454
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0959538	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0959538	1	1
Trypanosoma cruzi	metacaspase, putative	0.0158371	0.071463	0.0525309
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Loa Loa (eye worm)	fibroinase	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Leishmania major	cathepsin L-like protease	0.0124047	0.0316814	0.0119382
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0255082	0.183549	0.183549
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Loa Loa (eye worm)	cysteine protease	0.0124047	0.0316814	0.0119382
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0158371	0.071463	0.0525309
Entamoeba histolytica	cysteine proteinase, putative	0.0124047	0.0316814	0.00882485
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0116608	0.02306	0.00314109
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Schistosoma mansoni	caspase-7 (C14 family)	0.0255082	0.183549	0.166902
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0959538	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0124047	0.0316814	0.0316814
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0116608	0.02306	0.00314109
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124047	0.0316814	0.0316814
Onchocerca volvulus	Cell death protein 3 homolog	0.0322258	0.261404	1
Echinococcus granulosus	apoptotic protease activating factor 1	0.0163887	0.0778552	0.0778552
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0116608	0.02306	0.00314109
Echinococcus granulosus	caspase 8	0.0158371	0.071463	0.071463
Loa Loa (eye worm)	hypothetical protein	0.0234535	0.159735	0.142603
Trypanosoma brucei	metacaspase MCA3	0.0158371	0.071463	0.0525309
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0158371	0.071463	0.0525309
Plasmodium falciparum	proteasome subunit beta type-5	0.0959538	1	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0158371	0.071463	0.0495454
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0158371	0.071463	0.0525309
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Schistosoma mansoni	cathepsin F (C01 family)	0.0124047	0.0316814	0.0119382
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Entamoeba histolytica	cysteine proteinase, putative	0.0124047	0.0316814	0.00882485
Echinococcus granulosus	proteasome prosome macropain	0.0959538	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Trypanosoma cruzi	metacaspase, putative	0.0158371	0.071463	0.0525309
Trypanosoma cruzi	metacaspase, putative	0.0158371	0.071463	0.0525309
Schistosoma mansoni	hypothetical protein	0.0163887	0.0778552	0.0590535
Echinococcus granulosus	caspase	0.0255082	0.183549	0.183549
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0255082	0.183549	0.183549
Brugia malayi	hypothetical protein	0.0163887	0.0778552	0.0560886
Echinococcus granulosus	cathepsin b	0.0234535	0.159735	0.159735
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0116608	0.02306	0.02306
Schistosoma mansoni	cathepsin F (C01 family)	0.0124047	0.0316814	0.0119382
Plasmodium falciparum	metacaspase 1	0.0158371	0.071463	0.0495454
Trypanosoma brucei	metacaspase 5, putative	0.0158371	0.071463	0.0525309
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	conserved hypothetical protein	0.0158371	0.071463	0.0525309
Leishmania major	proteasome beta 5 subunit, putative	0.0959538	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trypanosoma cruzi	cysteine peptidase, putative	0.0124047	0.0316814	0.0119382
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0116608	0.02306	0.00314109
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Leishmania major	cathepsin L-like protease	0.0124047	0.0316814	0.0119382
Leishmania major	cathepsin L-like protease	0.0124047	0.0316814	0.0119382
Echinococcus multilocularis	cysteine protease	0.0124047	0.0316814	0.0316814
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0959538	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Brugia malayi	Papain family cysteine protease containing protein	0.0124047	0.0316814	0.00882485
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0158371	0.071463	0.0525309
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Trypanosoma cruzi	metacaspase, putative	0.0158371	0.071463	0.0525309
Brugia malayi	Cathepsin L-like precursor	0.0124047	0.0316814	0.00882485
Leishmania major	cathepsin L-like protease	0.0124047	0.0316814	0.0119382
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0959538	1	1
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0959538	1	1
Leishmania major	metacaspase, putative	0.0158371	0.071463	0.0525309
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0959538	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124047	0.0316814	0.0119382
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0234535	0.159735	0.142603
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0234535	0.159735	0.142603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Onchocerca volvulus		0.0163887	0.0778552	0.200998
Trypanosoma cruzi	cysteine peptidase, putative	0.0124047	0.0316814	0.0119382
Brugia malayi	cathepsin B-like cysteine proteinase	0.0234535	0.159735	0.139902
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124047	0.0316814	0.0119382
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0959538	1	1
Brugia malayi	Cathepsin L-like precursor	0.0124047	0.0316814	0.00882485
Schistosoma mansoni	caspase-7 (C14 family)	0.0322258	0.261404	0.246345
Toxoplasma gondii	proteasome subunit beta type, putative	0.0959538	1	1
Trypanosoma brucei	metacaspase MCA2	0.0158371	0.071463	0.0525309
Echinococcus granulosus	cathepsin b	0.0234535	0.159735	0.159735
Plasmodium vivax	metacaspase 1, putative	0.0158371	0.071463	0.0495454
Trichomonas vaginalis	conserved hypothetical protein	0.0158371	0.071463	0.0525309
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0116608	0.02306	0.00314109
Leishmania major	cathepsin L-like protease	0.0124047	0.0316814	0.0119382

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.46 uM	Antimalarial activity against Plasmodium falciparum D6	ChEMBL.	16908136
IC50 (functional)	= 0.46 uM	Antimalarial activity against Plasmodium falciparum D6	ChEMBL.	16908136
IC50 (functional)	= 1.1 uM	Antimalarial activity against Plasmodium falciparum W2	ChEMBL.	16908136
IC50 (functional)	= 1.1 uM	Antimalarial activity against Plasmodium falciparum W2	ChEMBL.	16908136
Ratio IC50 (ADMET)	= 2.4	Resistance index, IC50 of Plasmodium falciparum W2/IC50 Plasmodium falciparum D6	ChEMBL.	16908136
Ratio IC50 (ADMET)	= 2.4	Resistance index, IC50 of Plasmodium falciparum W2/IC50 Plasmodium falciparum D6	ChEMBL.	16908136

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	16908136

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: CHEMBL218548

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 412675