TDR Targets

Basic information

Technical information

TDR Targets ID: 827026
Name: SMR000377263
MW: 341.379 | Formula: C19H20FN3O2
H donors: 1 H acceptors: 2 LogP: 2.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)NC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
InChi: 1S/C19H20FN3O2/c1-14(24)15-2-8-18(9-3-15)22-10-12-23(13-11-22)19(25)21-17-6-4-16(20)5-7-17/h2-9H,10-13H2,1H3,(H,21,25)
InChiKey: WBXHOTZYFZTREL-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

T5274681
ZINC02633992
MLS000772547

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
Schistosoma mansoni	cathepsin F (C01 family)	0.0125	0.2339	0.2339
Leishmania major	cathepsin L-like protease	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Entamoeba histolytica	cysteine proteinase, putative	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Echinococcus granulosus	cathepsin l1	0.0086	0.0744	0.0744
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Onchocerca volvulus		0.0125	0.2339	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0086	0.0744	0.0744
Schistosoma mansoni	cathepsin F (C01 family)	0.0086	0.0744	0.0744
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Brugia malayi	Cathepsin L-like precursor	0.0125	0.2339	0.2339
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Brugia malayi	Cathepsin L-like precursor	0.0125	0.2339	0.2339
Leishmania major	cathepsin L-like protease	0.0125	0.2339	1
Onchocerca volvulus		0.0125	0.2339	1
Entamoeba histolytica	cysteine proteinase, putative	0.0086	0.0744	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.0125	0.2339	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0125	0.2339	0.2339
Loa Loa (eye worm)	fibroinase	0.0125	0.2339	0.1723
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0125	0.2339	0.2339
Echinococcus multilocularis	cathepsin b	0.0309	1	1
Giardia lamblia	Cathepsin B precursor	0.0116	0.1991	0.5
Leishmania major	cathepsin L-like protease	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Plasmodium vivax	vivapain-2	0.0125	0.2339	1
Entamoeba histolytica	cysteine proteinase, putative	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0125	0.2339	0.2339
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0125	0.2339	0.2339
Loa Loa (eye worm)	cysteine protease	0.0125	0.2339	0.1723
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.0744	0.0744
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0125	0.2339	1
Toxoplasma gondii	cathepsin CPL	0.0125	0.2339	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Brugia malayi	Cathepsin L-like precursor	0.0125	0.2339	0.2339
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0125	0.2339	0.2339
Brugia malayi	cathepsin L-like precursor	0.0086	0.0744	0.0744
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Leishmania major	cathepsin L-like protease	0.0125	0.2339	1
Brugia malayi	Papain family cysteine protease containing protein	0.0125	0.2339	0.2339
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0744	0.3182
Onchocerca volvulus		0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0125	0.2339	0.1723
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0116	0.1991	0.8513
Onchocerca volvulus		0.0125	0.2339	1
Brugia malayi	Cathepsin L-like precursor	0.0125	0.2339	0.2339
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0125	0.2339	0.2339
Onchocerca volvulus		0.0125	0.2339	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0125	0.2339	1
Leishmania major	cathepsin L-like protease	0.0125	0.2339	1
Loa Loa (eye worm)	cathepsin B	0.0116	0.1991	0.1347
Trypanosoma cruzi	cysteine peptidase, putative	0.0125	0.2339	0.2339
Leishmania major	cathepsin L-like protease	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0744	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0125	0.2339	0.2339
Leishmania major	cathepsin L-like protease	0.0125	0.2339	1
Brugia malayi	Cathepsin L-like precursor	0.0125	0.2339	0.2339
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Onchocerca volvulus	Cathepsin L homolog	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0125	0.2339	1
Leishmania major	cathepsin L-like protease	0.0125	0.2339	1
Echinococcus multilocularis	cysteine protease	0.0125	0.2339	0.2339
Giardia lamblia	Cathepsin B precursor	0.0116	0.1991	0.5
Giardia lamblia	Cathepsin B precursor	0.0116	0.1991	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0125	0.2339	0.2339
Trypanosoma cruzi	cysteine peptidase, putative	0.0125	0.2339	0.2339
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0116	0.1991	0.1991
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0309	1	1
Onchocerca volvulus		0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0125	0.2339	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0125	0.2339	0.1723
Brugia malayi	Cathepsin L-like precursor	0.0125	0.2339	0.2339
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Loa Loa (eye worm)	hypothetical protein	0.0125	0.2339	0.1723
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0116	0.1991	0.1991
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0309	1	1
Echinococcus granulosus	cathepsin b	0.0309	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Echinococcus multilocularis	cathepsin b	0.0309	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0125	0.2339	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0125	0.2339	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0125	0.2339	0.2339
Echinococcus multilocularis	cysteine protease	0.0125	0.2339	0.2339
Entamoeba histolytica	cysteine protease, putative	0.0125	0.2339	1
Leishmania major	cysteine peptidase A (CPA)	0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0086	0.0744	0.0744
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0125	0.2339	0.2339
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0116	0.1991	0.8513
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0309	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Brugia malayi	Cathepsin L-like precursor	0.0086	0.0744	0.0744
Loa Loa (eye worm)	ctsf protein	0.0125	0.2339	0.1723
Onchocerca volvulus		0.0125	0.2339	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0125	0.2339	1
Onchocerca volvulus	Cathepsin F homolog	0.0125	0.2339	1
Echinococcus granulosus	cathepsin l1	0.0125	0.2339	0.2339
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0309	1	1
Echinococcus granulosus	cathepsin b	0.0309	1	1
Loa Loa (eye worm)	hypothetical protein	0.0309	1	1
Plasmodium vivax	vivapain-2	0.0125	0.2339	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0309	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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: CHEMBL1430787
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 827026