TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.388 | Formula: C21H19F4N3O2
H donors: 2 H acceptors: 2 LogP: 4.83 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCOc1ccc(cc1c1n[nH]c(c1)C(=O)NCc1ccc(cc1)C(F)(F)F)F
InChi: 1S/C21H19F4N3O2/c1-2-9-30-19-8-7-15(22)10-16(19)17-11-18(28-27-17)20(29)26-12-13-3-5-14(6-4-13)21(23,24)25/h3-8,10-11H,2,9,12H2,1H3,(H,26,29)(H,27,28)
InChiKey: RPXCCDZUGUQBED-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	glucagon-like peptide 1 receptor	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
Loa Loa (eye worm)	transcription factor SMAD2	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

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 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0078	0.2628	0.2628
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0269	1	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0355	0.0355
Plasmodium vivax	aldehyde reductase, putative	0.0078	0.2628	1
Echinococcus multilocularis	aldo keto reductase	0.0269	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0269	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0025	0.0571	0.0571
Onchocerca volvulus		0.0269	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0078	0.2628	0.2181
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0355	0.0355
Echinococcus granulosus	tubulin beta 1 chain	0.0025	0.0571	0.0571
Giardia lamblia	Aldose reductase	0.0269	1	1
Echinococcus granulosus	aldo keto reductase	0.0269	1	1
Echinococcus multilocularis	beta tubulin	0.0025	0.0571	0.0571
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0078	0.2628	0.2628
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0269	1	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0078	0.2628	0.2181
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5174	0.5174
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1207	0.1207
Schistosoma mansoni	hypothetical protein	0.0019	0.0355	0.0355
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Leishmania major	aldo-keto reductase-like protein	0.0269	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Entamoeba histolytica	aldose reductase, putative	0.0269	1	1
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0571	0.0571
Brugia malayi	beta-tubulin, identical	0.0025	0.0571	0.0571
Echinococcus granulosus	voltage gated potassium channel subunit	0.0078	0.2628	0.2628
Onchocerca volvulus		0.0269	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0355	0.0355
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Leishmania major	prostaglandin f synthase, putative	0.0269	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0355	0.0355
Echinococcus granulosus	tubulin beta 4A class IVa	0.0025	0.0571	0.0571
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0355	0.0355
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0269	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0025	0.0571	0.0571
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Schistosoma mansoni	potassium channel beta	0.0078	0.2628	0.2628
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0355	0.0355
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0269	1	1
Loa Loa (eye worm)	oxidoreductase	0.0269	1	1
Entamoeba histolytica	aldose reductase, putative	0.0269	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0078	0.2628	1
Trypanosoma cruzi	aldo-keto reductase	0.0269	1	1
Onchocerca volvulus		0.0269	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.194	0.194
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0078	0.2628	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5174	0.5174
Loa Loa (eye worm)	tubulin beta chain	0.0025	0.0571	0.0571
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0269	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.2628	0.2181
Brugia malayi	NADH-dependent xylose reductase	0.0078	0.2628	0.2628
Echinococcus multilocularis	aldo keto reductase	0.0269	1	1
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0571	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0355	0.0355
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0571	0.0571
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Loa Loa (eye worm)	oxidoreductase	0.0269	1	1
Loa Loa (eye worm)	oxidoreductase	0.0269	1	1
Echinococcus granulosus	hypothetical protein	0.0269	1	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0078	0.2628	0.2181
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0269	1	1
Mycobacterium ulcerans	oxidoreductase	0.0269	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1207	0.1207
Trichomonas vaginalis	aldo/keto reductase, putative	0.0269	1	1
Echinococcus multilocularis	aldo keto reductase	0.0269	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Schistosoma mansoni	pol-related	0.0269	1	1
Echinococcus granulosus	beta tubulin	0.0025	0.0571	0.0571
Trypanosoma brucei	aldo/keto reductase, putative	0.0078	0.2628	0.2181
Trichomonas vaginalis	aldo/keto reductase, putative	0.0269	1	1
Echinococcus granulosus	aldo keto reductase	0.0269	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Brugia malayi	MH2 domain containing protein	0.0144	0.5174	0.5174
Toxoplasma gondii	aldose reductase, putative	0.0269	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0025	0.0571	0.0571
Loa Loa (eye worm)	tubulin beta-4 chain	0.0025	0.0571	0.0571
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0571	0.0571
Onchocerca volvulus		0.0269	1	1
Echinococcus granulosus	tubulin subunit beta	0.0025	0.0571	0.0571
Toxoplasma gondii	aldo-keto reductase	0.0078	0.2628	0.2181
Trichomonas vaginalis	aldo-keto reductase, putative	0.0078	0.2628	0.2181
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0078	0.2628	0.2181
Echinococcus multilocularis	aldehyde reductase	0.0191	0.6994	0.6994
Trichomonas vaginalis	aldo-keto reductase, putative	0.0078	0.2628	0.2181
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Schistosoma mansoni	hypothetical protein	0.0019	0.0355	0.0355
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0269	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0269	1	1
Echinococcus granulosus	beta tubulin	0.0025	0.0571	0.0571
Plasmodium falciparum	aldo-keto reductase, putative	0.0078	0.2628	1
Mycobacterium leprae	Conserved hypothetical protein	0.0191	0.6994	0.5922
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0025	0.0571	0.0571
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0078	0.2628	0.2181
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0355	0.0355
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0078	0.2628	0.2181
Trypanosoma brucei	aldo-keto reductase, putative	0.0269	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0025	0.0571	0.0571
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Schistosoma mansoni	hypothetical protein	0.0019	0.0355	0.0355
Loa Loa (eye worm)	BEN-1 protein	0.0025	0.0571	0.0571
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0269	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0025	0.0571	0.0571
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0078	0.2628	0.2628
Echinococcus multilocularis	aldo keto reductase	0.0269	1	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0355	0.0355
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0571	0.0571
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.194	0.194
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0355	0.0355
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0078	0.2628	0.2628
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Echinococcus granulosus	aldehyde reductase	0.0191	0.6994	0.6994
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0355	0.0355
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.194	0.194
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0571	0.0571
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Onchocerca volvulus		0.0269	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0269	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1207	0.1207
Echinococcus granulosus	aldo keto reductase	0.0269	1	1
Loa Loa (eye worm)	oxidoreductase	0.0269	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0078	0.2628	0.2181
Schistosoma mansoni	aldo-keto reductase	0.0269	1	1
Loa Loa (eye worm)	beta-tubulin	0.0025	0.0571	0.0571
Trypanosoma brucei	prostaglandin f synthase	0.0269	1	1
Brugia malayi	Tubulin beta-1 chain	0.0025	0.0571	0.0571
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0269	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0269	1	1
Onchocerca volvulus		0.0269	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.194	0.194
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Schistosoma mansoni	aldo-keto reductase	0.0269	1	1
Loa Loa (eye worm)	hypothetical protein	0.0269	1	1
Giardia lamblia	Aldose reductase	0.0269	1	1
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0078	0.2628	0.2181
Echinococcus multilocularis	beta tubulin	0.0025	0.0571	0.0571
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0269	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Entamoeba histolytica	aldose reductase, putative	0.0269	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0269	1	1
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0571	0.0571
Loa Loa (eye worm)	oxidoreductase	0.0269	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 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)	39.8107 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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: CHEMBL1882791

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 1552583