TDR Targets

Basic information

Technical information

TDR Targets ID: 1405450
Name: MLS000858747
MW: 310.326 | Formula: C17H15FN4O
H donors: 2 H acceptors: 2 LogP: 2.89 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Nc1ccc(cc1)F
InChi: 1S/C17H15FN4O/c1-22-16(11-15(21-22)12-5-3-2-4-6-12)20-17(23)19-14-9-7-13(18)8-10-14/h2-11H,1H3,(H2,19,20,23)
InChiKey: IRNFLRZZSCRLSQ-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

N-(4-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
SMR000458826
ZINC00157329

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504

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
Echinococcus multilocularis	cathepsin L cysteine protease	0.0338	0.2391	0.2391
Loa Loa (eye worm)	hypothetical protein	0.0338	0.2391	0.2681
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0338	0.2391	0.2391
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Echinococcus multilocularis	cathepsin b	0.0628	0.6842	0.6842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.0761	0.3182
Echinococcus multilocularis	cysteine protease	0.0338	0.2391	0.2391
Giardia lamblia	Cathepsin B precursor	0.0247	0.099	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0338	0.2391	0.2391
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0232	0.0761	0.1112
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Giardia lamblia	Cathepsin B precursor	0.0247	0.099	0.5
Onchocerca volvulus		0.0338	0.2391	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0338	0.2391	0.2391
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Leishmania major	cathepsin L-like protease	0.0338	0.2391	1
Echinococcus granulosus	cathepsin l1	0.0232	0.0761	0.0761
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Brugia malayi	Cathepsin L-like precursor	0.0338	0.2391	0.3495
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0338	0.2391	1
Onchocerca volvulus		0.0338	0.2391	1
Leishmania major	cathepsin L-like protease	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Giardia lamblia	Cathepsin B precursor	0.0247	0.099	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.0761	0.3182
Brugia malayi	cathepsin L-like precursor	0.0232	0.0761	0.1112
Trypanosoma cruzi	cysteine peptidase, putative	0.0338	0.2391	0.3495
Onchocerca volvulus		0.0338	0.2391	1
Leishmania major	cysteine peptidase A (CPA)	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0232	0.0761	0.0761
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Echinococcus granulosus	cathepsin b	0.0628	0.6842	0.6842
Loa Loa (eye worm)	cathepsin B	0.0247	0.099	0.0377
Schistosoma mansoni	cathepsin F (C01 family)	0.0338	0.2391	0.2391
Brugia malayi	Cathepsin L-like precursor	0.0338	0.2391	0.3495
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0628	0.6842	0.6842
Onchocerca volvulus		0.0338	0.2391	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0628	0.6842	1
Entamoeba histolytica	cysteine proteinase, putative	0.0232	0.0761	0.3182
Leishmania major	cathepsin L-like protease	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Onchocerca volvulus		0.0338	0.2391	1
Echinococcus granulosus	cathepsin l1	0.0338	0.2391	0.2391
Plasmodium vivax	vivapain-2	0.0338	0.2391	1
Brugia malayi	Cathepsin L-like precursor	0.0338	0.2391	0.3495
Leishmania major	cathepsin L-like protease	0.0338	0.2391	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0338	0.2391	0.3495
Onchocerca volvulus	Cathepsin L homolog	0.0338	0.2391	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0338	0.2391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Brugia malayi	Cathepsin L-like precursor	0.0338	0.2391	0.3495
Echinococcus multilocularis	cathepsin b	0.0628	0.6842	0.6842
Loa Loa (eye worm)	hypothetical protein	0.0628	0.6842	1
Leishmania major	cathepsin L-like protease	0.0338	0.2391	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0338	0.2391	0.3495
Leishmania major	cathepsin L-like protease	0.0338	0.2391	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0338	0.2391	0.2681
Brugia malayi	Cathepsin L-like precursor	0.0338	0.2391	0.3495
Schistosoma mansoni	cathepsin F (C01 family)	0.0338	0.2391	0.2391
Trypanosoma cruzi	cysteine peptidase, putative	0.0338	0.2391	0.3495
Echinococcus multilocularis	cathepsin L cysteine protease	0.0338	0.2391	0.2391
Onchocerca volvulus		0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0247	0.099	0.414
Onchocerca volvulus		0.0338	0.2391	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0232	0.0761	0.1112
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Entamoeba histolytica	cysteine protease, putative	0.0338	0.2391	1
Brugia malayi	Cathepsin L-like precursor	0.0232	0.0761	0.1112
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Brugia malayi	Cathepsin L-like precursor	0.0232	0.0761	0.1112
Onchocerca volvulus	Cathepsin F homolog	0.0338	0.2391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0338	0.2391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Loa Loa (eye worm)	ctsf protein	0.0338	0.2391	0.2681
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0247	0.099	0.414
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Onchocerca volvulus	Cathepsin L homolog	0.0338	0.2391	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0628	0.6842	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0338	0.2391	0.2391
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0338	0.2391	1
Toxoplasma gondii	cathepsin CPL	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Leishmania major	cathepsin L-like protease	0.0338	0.2391	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0247	0.099	0.1447
Brugia malayi	Papain family cysteine protease containing protein	0.0338	0.2391	0.3495
Brugia malayi	Cathepsin L-like precursor	0.0338	0.2391	0.3495
Echinococcus multilocularis	cysteine protease	0.0338	0.2391	0.2391
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0338	0.2391	0.2681
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0628	0.6842	0.6842
Trypanosoma cruzi	cysteine peptidase, putative	0.0338	0.2391	0.3495
Plasmodium vivax	vivapain-2	0.0338	0.2391	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0338	0.2391	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0628	0.6842	0.6842
Loa Loa (eye worm)	fibroinase	0.0338	0.2391	0.2681
Entamoeba histolytica	cysteine proteinase, putative	0.0338	0.2391	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0628	0.6842	0.6842
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0338	0.2391	1
Leishmania major	cathepsin L-like protease	0.0338	0.2391	1
Echinococcus granulosus	cathepsin b	0.0628	0.6842	0.6842
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0247	0.099	0.099
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Loa Loa (eye worm)	cysteine protease	0.0338	0.2391	0.2681
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0338	0.2391	1
Entamoeba histolytica	cysteine proteinase, putative	0.0338	0.2391	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.9362 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	5.8048 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No 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)	501.1872 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1542266

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 1405450