TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.209 | Formula: C18H13Cl2F3N2O2
H donors: 1 H acceptors: 3 LogP: 5.1 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCc1nn(c2c1ccc(c2)C(F)(F)F)Cc1ccc(cc1Cl)Cl
InChi: 1S/C18H13Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-4,7-8H,5-6,9H2,(H,26,27)
InChiKey: OMVYOEVUBVQVKZ-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
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0143	0.0212	0.0212
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.0143	0.0212	0.0445
Trypanosoma brucei	oligopeptidase b	0.0484	0.1025	0.1481
Toxoplasma gondii	cathepsin CPC1	0.0207	0.0364	0.0763
Giardia lamblia	Thymus-specific serine protease precursor	0.0143	0.0212	0.2069
Brugia malayi	prolyl oligopeptidase family protein	0.2954	0.6922	0.6856
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0212	0.0212
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.2669	0.6243	0.6161
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.2954	0.6922	1
Loa Loa (eye worm)	hypothetical protein	0.0484	0.1025	0.1025
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0143	0.0212	0.2069
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0484	0.1025	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0143	0.0212	0.2069
Plasmodium vivax	hypothetical protein, conserved	0.0484	0.1025	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0212	0.0212
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0484	0.1025	0.1025
Loa Loa (eye worm)	prolyl oligopeptidase	0.0484	0.1025	0.1025
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.0224	0.0224
Brugia malayi	prolyl oligopeptidase family protein	0.0484	0.1025	0.083
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0207	0.0364	0.3035
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0148	0.0224	0.0324
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0484	0.1025	1
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0484	0.1025	1
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0484	0.1025	0.2148
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0484	0.1025	0.1481
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0484	0.1025	1
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0484	0.1025	0.5
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0484	0.1025	0.5
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.2954	0.6922	1
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0143	0.0212	0.0306
Giardia lamblia	Encystation-specific protease	0.0086	0.0076	0.074
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.2669	0.6243	0.6243
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0484	0.1025	1
Echinococcus granulosus	prolyl endopeptidase	0.0484	0.1025	0.083
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.2954	0.6922	0.6922
Trypanosoma cruzi	hypothetical protein, conserved	0.0484	0.1025	0.1481
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0484	0.1025	1
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0484	0.1025	0.083
Trypanosoma cruzi	hypothetical protein, conserved	0.0484	0.1025	0.1481
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.2669	0.6243	0.6161
Echinococcus granulosus	cathepsin b	0.0148	0.0224	0.0012
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0484	0.1025	1
Giardia lamblia	Serine peptidase, putative	0.0143	0.0212	0.2069
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0212	0.0212
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0484	0.1025	1
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.2052	0.477	1
Echinococcus granulosus	cathepsin b	0.0148	0.0224	0.0012
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0484	0.1025	1
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0484	0.1025	0.083
Brugia malayi	prolyl oligopeptidase family protein	0.0484	0.1025	0.083
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0143	0.0212	0.0306
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0484	0.1025	0.1481
Toxoplasma gondii	hypothetical protein	0.0484	0.1025	0.2148
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0484	0.1025	0.1025
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0207	0.0364	0.0763
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0133	0.0188	0.1832
Trypanosoma cruzi	oligopeptidase b	0.0484	0.1025	0.1481
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.0224	0.0224
Trypanosoma cruzi	oligopeptidase b	0.0484	0.1025	0.1481
Echinococcus multilocularis	cathepsin b	0.0148	0.0224	0.0012
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0207	0.0364	0.355
Loa Loa (eye worm)	hypothetical protein	0.1385	0.3177	0.3177
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.2954	0.6922	0.6856
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0207	0.0364	0.3035
Loa Loa (eye worm)	hypothetical protein	0.1569	0.3615	0.3615
Mycobacterium tuberculosis	Probable peptidase	0.0484	0.1025	0.5
Toxoplasma gondii	prolyl endopeptidase	0.0484	0.1025	0.2148
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0484	0.1025	0.1481
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Brugia malayi	prolyl oligopeptidase family protein	0.0484	0.1025	0.083
Echinococcus multilocularis	cathepsin b	0.0148	0.0224	0.0012
Echinococcus granulosus	acylamino acid releasing enzyme	0.0484	0.1025	0.083
Loa Loa (eye worm)	hypothetical protein	0.0484	0.1025	0.1025
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0148	0.0224	0.0224
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Leishmania major	oligopeptidase b	0.0484	0.1025	0.1481
Trichomonas vaginalis	conserved hypothetical protein	0.0143	0.0212	0.2069
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0484	0.1025	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0224	0.0224
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0212	0.0212
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0484	0.1025	0.1481
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0207	0.0364	0.0364
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Toxoplasma gondii	cathepsin CPC2	0.0086	0.0076	0.0159
Echinococcus multilocularis	prolyl endopeptidase	0.0484	0.1025	0.083
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0484	0.1025	0.1481
Plasmodium falciparum	peptidase, putative	0.0484	0.1025	1
Brugia malayi	hypothetical protein	0.1569	0.3615	0.3477
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0207	0.0364	0.3035
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.0143	0.0212	0.0306
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0143	0.0212	0.2069
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.2954	0.6922	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0086	0.0076	0.074
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0484	0.1025	0.1481
Trypanosoma brucei	prolyl endopeptidase	0.0484	0.1025	0.1481
Entamoeba histolytica	hypothetical protein, conserved	0.0484	0.1025	1
Echinococcus granulosus	Dipeptidyl peptidase 9	0.2954	0.6922	0.6856
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0484	0.1025	0.1025
Brugia malayi	cathepsin B-like cysteine proteinase	0.0148	0.0224	0.0012
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.0224	0.0224
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0484	0.1025	0.1025
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0143	0.0212	0.2069
Trichomonas vaginalis	conserved hypothetical protein	0.0484	0.1025	1
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0484	0.1025	0.1481
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0086	0.0076	0.074
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0207	0.0364	0.3035
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.2954	0.6922	1
Trypanosoma cruzi	prolyl endopeptidase	0.0484	0.1025	0.1481
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.2954	0.6922	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0143	0.0212	0.2069

Activities

Activity type	Assay description	Source	Reference
Activity (binding)	Inhibition of HSP90 in human MCF7 cells assessed as degradation of AKT protein after 48 hrs by Western blotting	ChEMBL.	21129982
Activity (binding)	Inhibition of HSP90 binding to Cdc37 in human SKBR-3 cells by Western blotting	ChEMBL.	21129982
Activity (binding)	Inhibition of HSP90 in human MCF7 cells assessed as degradation of Hsp70 protein up to 50 uM after 48 hrs by Western blotting	ChEMBL.	21129982
Activity (binding)	Displacement of geldanamycin bound sepharose from HSP90 after 5 mins by affinity chromatography analysis	ChEMBL.	21129982
Activity (binding)	Modulation proteolytic fingerprint of HSP90 in rabbit reticulocyte lysates at 20 uM after 5 mins by SDS-PAGE analysis in presence of 125 ug/ml of trypsin	ChEMBL.	21129982

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: CHEMBL1652179

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 1507679