TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.36 | Formula: C21H15F2N3O2
H donors: 1 H acceptors: 2 LogP: 4.83 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1Cc1cnc(o1)Nc1ccc(cc1)Oc1ccncc1)F
InChi: 1S/C21H15F2N3O2/c22-19-2-1-3-20(23)18(19)12-17-13-25-21(28-17)26-14-4-6-15(7-5-14)27-16-8-10-24-11-9-16/h1-11,13H,12H2,(H,25,26)
InChiKey: WYPXXJWVGJXNFD-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
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0082	0.2546	1
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Echinococcus granulosus	calcium activated potassium channel variant	0.0044	0.1139	0.8094
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0.0025	0.018
Echinococcus multilocularis	potassium large conductance calcium activated	0.0047	0.1259	0.8954
Onchocerca volvulus		0.0018	0.0217	0.0591
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0018	0.0217	0.0217
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0095	0.301	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1405	1
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0082	0.2546	1
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0018	0.0217	0.0217
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Schistosoma mansoni	single-minded	0.0013	0.0008	0.0024
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.1405	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1405	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0683	0.1936
Brugia malayi	Delta5 fatty acid desaturase	0.0109	0.3527	1
Echinococcus multilocularis	calcium activated potassium channel	0.0047	0.1275	0.9074
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0217	0.0616
Onchocerca volvulus		0.0018	0.0217	0.0591
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0008	0.0024
Trichomonas vaginalis	receptor histidine kinase, putative	0.0019	0.0257	0.1782
Toxoplasma gondii	microneme protein MIC17B	0.0018	0.0217	0.0217
Echinococcus multilocularis	calcium activated potassium channel variant	0.0044	0.1139	0.8094
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0008	0.006
Onchocerca volvulus		0.0018	0.0217	0.0591
Leishmania major	protein kinase, putative	0.0013	0.0025	0.0072
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0019	0.0257	0.1782
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Schistosoma mansoni	aryl hydrocarbon receptor	0.0013	0.0008	0.0024
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Onchocerca volvulus		0.0109	0.354	1
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.0082	0.2546	1
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.1405	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.0082	0.2546	1
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.0019	0.0257	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.1405	0.3982
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.1405	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.1405	1
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0217	0.0616
Toxoplasma gondii	microneme protein, putative	0.0018	0.0217	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0217	0.0616
Onchocerca volvulus		0.0018	0.0217	0.0591
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.1405	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1405	1
Onchocerca volvulus		0.0018	0.0217	0.0591
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0013	0.0008	0.0024
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.1405	1
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0044	0.1139	0.3228
Trichomonas vaginalis	receptor histidine kinase, putative	0.0019	0.0257	0.1782
Toxoplasma gondii	hypothetical protein	0.0018	0.0217	0.0217
Onchocerca volvulus		0.0018	0.0217	0.0591
Onchocerca volvulus		0.0018	0.0217	0.0591
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0.0025	0.018
Toxoplasma gondii	subtilisin SUB12	0.0018	0.0217	0.0217
Mycobacterium leprae	PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3	0.0015	0.0095	0.0342
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1405	1
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Leishmania major	delta-5 fatty acid desaturase	0.0109	0.3527	1
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.0019	0.0257	0.1782
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0217	0.0616
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.1405	0.3982
Loa Loa (eye worm)	FAT-3 protein	0.0109	0.3527	1
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Mycobacterium leprae	Probable two component sensor kinase MprB	0.0015	0.0095	0.0342
Loa Loa (eye worm)	MaxiK calcium-activated potassium channel	0.0031	0.0683	0.1936
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0217	0.0616
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0013	0.0008	0.006
Toxoplasma gondii	microneme protein MIC17A	0.0018	0.0217	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0008	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0217	0.0616
Schistosoma mansoni	fatty acid desaturase	0.0109	0.354	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.1405	0.3982
Trypanosoma brucei	protein kinase, putative	0.0051	0.1405	1
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.0019	0.0257	0.1782
Toxoplasma gondii	PAN domain-containing protein	0.0018	0.0217	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3129	0.887
Schistosoma mansoni	calcium-activated potassium channel	0.0044	0.1139	0.3217
Onchocerca volvulus		0.0018	0.0217	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0008	0.0024
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.1405	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1405	1
Leishmania major	protein kinase, putative	0.0013	0.0025	0.0072
Toxoplasma gondii	microneme protein MIC17C	0.0018	0.0217	0.0217
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0019	0.0257	0.1782
Toxoplasma gondii	PAN domain-containing protein	0.0018	0.0217	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0217	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0109	0.3527	1
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.1405	0.3968
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.1405	1
Toxoplasma gondii	hypothetical protein	0.0018	0.0217	0.0217
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1405	1
Echinococcus granulosus	calcium activated potassium channel	0.0047	0.1275	0.9074
Onchocerca volvulus		0.0018	0.0217	0.0591
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Brugia malayi	Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog	0.0031	0.0683	0.1917
Toxoplasma gondii	PAN domain-containing protein	0.0018	0.0217	0.0217
Schistosoma mansoni	calcium-activated potassium channel	0.0047	0.1259	0.3555
Echinococcus granulosus	potassium large conductance calcium activated	0.0047	0.1259	0.8954
Trichomonas vaginalis	sensor histidine kinase, putative	0.0019	0.0257	0.1782
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0013	0.0025	0.018
Brugia malayi	PAN domain containing protein	0.0018	0.0217	0.0593
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0217	0.0616
Toxoplasma gondii	microneme protein MIC4	0.0018	0.0217	0.0217
Brugia malayi	MAP kinase sur-1	0.0051	0.1405	0.3968
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.1405	0.1405
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0217	0.0616
Toxoplasma gondii	PAN domain-containing protein	0.0018	0.0217	0.0217
Onchocerca volvulus		0.0018	0.0217	0.0591
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0013	0.0025	0.018
Onchocerca volvulus		0.0018	0.0217	0.0591
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0217	0.0616
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0217	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0217	0.0616

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 17 uM	Cytotoxicity against human MT2 cells infected with HIV1 harboring reverse transcriptase Y181C mutation by MTT assay	ChEMBL.	20304641
CC50 (ADMET)	= 17 uM	Cytotoxicity against human MT2 cells infected with HIV1 harboring reverse transcriptase K103N/Y181C mutation by MTT assay	ChEMBL.	20304641
CC50 (ADMET)	= 21 uM	Cytotoxicity against human MT2 cells by MTT assay	ChEMBL.	20304641

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: CHEMBL1093274

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1184628