TDR Targets

Basic information

Technical information

TDR Targets ID: 828064
Name: [5-[(4-chlorophenyl)methylamino]-3-furan-2-yl -1,2,4-triazol-1-yl]-(2-methylphenyl)methanon e
MW: 392.838 | Formula: C21H17ClN4O2
H donors: 1 H acceptors: 3 LogP: 5.66 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CNc1nc(nn1C(=O)c1ccccc1C)c1ccco1
InChi: 1S/C21H17ClN4O2/c1-14-5-2-3-6-17(14)20(27)26-21(23-13-15-8-10-16(22)11-9-15)24-19(25-26)18-7-4-12-28-18/h2-12H,13H2,1H3,(H,23,24,25)
InChiKey: NNFLDQPTLMBLFS-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

[5-[(4-chlorophenyl)methylamino]-3-(2-furyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
[5-[(4-chlorobenzyl)amino]-3-(2-furyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
D116-0141
NCGC00116231-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.1127	0.3495	1
Mycobacterium ulcerans	heat shock protein 90	0.0761	0.1757	0.5
Echinococcus granulosus	endoplasmin	0.0761	0.1757	0.1757
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Trypanosoma cruzi	heat shock protein 85, putative	0.1084	0.3291	0.3291
Leishmania major	developmentally regulated phosphoprotein-like protein	0.2495	1	1
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Plasmodium falciparum	endoplasmin, putative	0.0714	0.1534	0.4661
Trypanosoma cruzi	Heat shock protein 83, putative	0.1084	0.3291	0.3291
Plasmodium falciparum	heat shock protein 90	0.1084	0.3291	1
Trypanosoma brucei	heat shock protein, putative	0.1084	0.3291	0.3291
Loa Loa (eye worm)	endoplasmin	0.1084	0.3291	0.3291
Trypanosoma brucei	heat shock protein 90, putative	0.1084	0.3291	0.3291
Trypanosoma cruzi	heat shock protein 85, putative	0.1084	0.3291	0.3291
Giardia lamblia	Heat shock protein HSP 90-alpha	0.1084	0.3291	1
Trypanosoma brucei	heat shock protein, putative	0.1084	0.3291	0.3291
Schistosoma mansoni	heat shock protein	0.1084	0.3291	0.3291
Loa Loa (eye worm)	hypothetical protein	0.2495	1	1
Brugia malayi	Endoplasmin precursor	0.1084	0.3291	0.3291
Trypanosoma cruzi	heat shock protein 85, putative	0.1084	0.3291	0.3291
Trypanosoma brucei	heat shock protein, putative	0.1084	0.3291	0.3291
Schistosoma mansoni	pyruvate dehydrogenase	0.2495	1	1
Schistosoma mansoni	pyruvate dehydrogenase	0.2172	0.8466	0.8466
Plasmodium vivax	heat shock protein 86, putative	0.1084	0.3291	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0692	0.1429	0.1429
Schistosoma mansoni	endoplasmin	0.1084	0.3291	0.3291
Echinococcus multilocularis	heat shock protein 90	0.1084	0.3291	0.3291
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Trichomonas vaginalis	heat shock protein, putative	0.0761	0.1757	0.5339
Echinococcus multilocularis	endoplasmin	0.0761	0.1757	0.1757
Entamoeba histolytica	heat shock protein 90, putative	0.1084	0.3291	1
Loa Loa (eye worm)	heat shock protein 90	0.1084	0.3291	0.3291
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Schistosoma mansoni	pyruvate dehydrogenase	0.2172	0.8466	0.8466
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0761	0.1757	0.5
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.2495	1	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.2495	1	1
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Echinococcus granulosus	heat shock protein 90	0.0761	0.1757	0.1757
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0804	0.1961	0.5612
Trypanosoma brucei	Heat shock protein 83, putative	0.1084	0.3291	0.3291
Trichomonas vaginalis	heat shock protein, putative	0.0761	0.1757	0.5339
Schistosoma mansoni	heat shock protein	0.1084	0.3291	0.3291
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.2495	1	1
Echinococcus multilocularis	heat shock protein	0.1084	0.3291	0.3291
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0761	0.1757	0.5
Trypanosoma brucei	heat shock protein 90, putative	0.1084	0.3291	0.3291
Trypanosoma brucei	developmentally regulated phosphoprotein	0.2495	1	1
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Toxoplasma gondii	heat shock protein 90, putative	0.1084	0.3291	0.9415
Trypanosoma brucei	heat shock protein, putative	0.1084	0.3291	0.3291
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0761	0.1757	0.1757
Trichomonas vaginalis	heat shock protein, putative	0.0714	0.1534	0.4661
Trichomonas vaginalis	endoplasmin, putative	0.0714	0.1534	0.4661
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0392	0	0.5
Plasmodium vivax	endoplasmin, putative	0.1084	0.3291	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.2495	1	1
Toxoplasma gondii	heat shock protein HSP90	0.1084	0.3291	0.9415
Trypanosoma cruzi	heat shock protein 90, putative	0.1084	0.3291	0.3291
Echinococcus granulosus	heat shock protein 90	0.1084	0.3291	0.3291
Brugia malayi	heat shock protein 90	0.1084	0.3291	0.3291
Trypanosoma cruzi	heat shock protein 90, putative	0.0761	0.1757	0.1757
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0804	0.1961	0.1961
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0761	0.1757	0.5
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Trichomonas vaginalis	heat shock protein, putative	0.0761	0.1757	0.5339
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0804	0.1961	0.1961
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0761	0.1757	0.1757
Trypanosoma brucei	heat shock protein, putative	0.1084	0.3291	0.3291
Echinococcus granulosus	heat shock protein	0.1084	0.3291	0.3291
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0804	0.1961	0.1961
Trypanosoma brucei	heat shock protein, putative	0.1084	0.3291	0.3291
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Trypanosoma brucei	heat shock protein, putative	0.1084	0.3291	0.3291
Entamoeba histolytica	heat shock protein 90, putative	0.1084	0.3291	1
Echinococcus multilocularis	heat shock protein 90	0.0761	0.1757	0.1757
Leishmania major	heat shock protein 83-1	0.1084	0.3291	0.3291
Trypanosoma cruzi	heat shock protein 85, putative	0.0761	0.1757	0.1757
Trypanosoma brucei	heat shock protein, putative	0.1084	0.3291	0.3291
Schistosoma mansoni	endoplasmin	0.1084	0.3291	0.3291
Treponema pallidum	heat shock protein 90	0.0761	0.1757	0.5
Trichomonas vaginalis	heat shock protein, putative	0.1084	0.3291	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1259 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1355473
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 828064