TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 298.312 | Formula: C17H15FN2O2
H donors: 2 H acceptors: 2 LogP: 2.64 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)c1c[nH]c(n1)C(c1cccc(c1)F)O
InChi: 1S/C17H15FN2O2/c1-22-14-7-3-4-11(9-14)15-10-19-17(20-15)16(21)12-5-2-6-13(18)8-12/h2-10,16,21H,1H3,(H,19,20)
InChiKey: PLQLPMWXBLAHFN-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.01	0.2403	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0151	0.4177	0.4177
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2403	1
Schistosoma mansoni	serine/threonine protein kinase	0.01	0.2403	1
Brugia malayi	hypothetical protein	0.0131	0.3481	0.8837
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.01	0.2403	0.61
Mycobacterium ulcerans	hypothetical protein	0.0168	0.4768	0.5
Onchocerca volvulus	Huntingtin homolog	0.0131	0.3481	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0151	0.4177	0.4177
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0045	0.05	0.05
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0055	0.084	0.084
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2403	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.3481	0.8837
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.062	0.1573
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2403	1
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2403	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.01	0.2403	0.2403
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.01	0.2403	0.2403
Toxoplasma gondii	hypothetical protein	0.0051	0.0729	1
Brugia malayi	MH2 domain containing protein	0.0144	0.394	1
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2403	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0045	0.05	0.05
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.05	0.05
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0151	0.4177	0.4177
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2403	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0168	0.4768	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.394	1
Giardia lamblia	Kinase, PLK	0.01	0.2403	0.5
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.05	0.05
Trypanosoma brucei	polo-like protein kinase	0.01	0.2403	0.2403
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.2403	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.01	0.2403	0.61
Entamoeba histolytica	serine/threonine protein kinase, putative	0.01	0.2403	0.5
Onchocerca volvulus	Huntingtin homolog	0.0131	0.3481	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.01	0.2403	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.3481	0.8837
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.394	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.01	0.2403	0.2403
Schistosoma mansoni	kinase	0.0051	0.0703	0.0465
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.062	0.1573

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1122 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.5012 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (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: CHEMBL1867015

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 1068907