TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.433 | Formula: C20H25F3N4O3
H donors: 1 H acceptors: 2 LogP: 2.65 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=c1[nH]c(=O)n(cc1C)CCCN1CCN(CC1)c1ccccc1OCC(F)(F)F
InChi: 1S/C20H25F3N4O3/c1-15-13-27(19(29)24-18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,28,29)
InChiKey: IMRAKTMELIHZOK-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	adrenoceptor alpha 1D	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924

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
Loa Loa (eye worm)	MBOAT family protein	0.024	0.5572	0.9189
Loa Loa (eye worm)	hypothetical protein	0.0259	0.6062	1
Echinococcus granulosus	survival motor neuron protein 1	0.0259	0.6062	1
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.024	0.5572	0.9189
Loa Loa (eye worm)	hypothetical protein	0.0145	0.3079	0.5056
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.5362	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0028	0.0047
Onchocerca volvulus		0.0053	0.0647	0.116
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0438	0.0411
Echinococcus granulosus	zinc finger protein	0.0219	0.5028	0.8295
Plasmodium vivax	SET domain protein, putative	0.0029	0.0028	0.5
Echinococcus multilocularis	muscleblind protein	0.0145	0.3079	0.5056
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0438	0.0722
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0053	0.0647	0.1025
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0438	0.0678
Brugia malayi	Pre-SET motif family protein	0.0204	0.4621	0.7612
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.3079	0.5056
Brugia malayi	MBOAT family protein	0.024	0.5572	0.9189
Brugia malayi	Muscleblind-like protein	0.0145	0.3079	0.5056
Echinococcus multilocularis	survival motor neuron protein 1	0.0259	0.6062	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0438	0.0722
Brugia malayi	hypothetical protein	0.0259	0.6062	1
Echinococcus multilocularis	zinc finger protein	0.0219	0.5028	0.8287
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0438	0.0678
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.024	0.5572	0.9193
Schistosoma mansoni	survival motor neuron protein	0.0053	0.0647	0.062
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0438	0.0678
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0438	0.0411
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0438	0.0411
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.4621	0.7612
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0438	0.0678
Schistosoma mansoni	zinc finger protein	0.024	0.5572	0.556
Schistosoma mansoni	hypothetical protein	0.0053	0.0647	0.062
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0028	0.5
Schistosoma mansoni	hypothetical protein	0.0164	0.3562	0.3544
Echinococcus multilocularis	geminin	0.0164	0.3562	0.5857
Onchocerca volvulus		0.0232	0.5362	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.3079	0.5056
Echinococcus granulosus	geminin	0.0164	0.3562	0.5877
Echinococcus granulosus	muscleblind protein	0.0145	0.3079	0.5079
Schistosoma mansoni	hypothetical protein	0.0164	0.3562	0.3544

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.7	Inhibition of [3H]-prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor	ChEMBL.	12749888
Ki (binding)	= -7.7	Inhibition of [3H]-prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor	ChEMBL.	12749888
Ki (binding)	= -7	Inhibition of [3H]-prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor	ChEMBL.	12749888
Log Ki (binding)	= 7	Inhibition of [3H]-prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor	ChEMBL.	12749888
Log Ki (binding)	= 7.7	Inhibition of [3H]-prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor	ChEMBL.	12749888
Log Ki (binding)	= 8.7	Inhibition of [3H]-prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor	ChEMBL.	12749888
pA2/pKB (functional)	= 7.1	Antagonist inhibition noradrenaline-stimulated contractions of rat aortic strings for Alpha-1D adrenergic receptor	ChEMBL.	12749888
pA2/pKB (functional)	= 8.5	Antagonist inhibition of noradrenaline-stimulated contractions of rabbit bladderneck (RBN) for Alpha-1A adrenergic receptor	ChEMBL.	12749888
pA2/pKB (functional)	= 7.1	Antagonist inhibition noradrenaline-stimulated contractions of rat aortic strings for Alpha-1D adrenergic receptor	ChEMBL.	12749888
pA2/pKB (functional)	= 8.5	Antagonist inhibition of noradrenaline-stimulated contractions of rabbit bladderneck (RBN) for Alpha-1A adrenergic receptor	ChEMBL.	12749888
Ratio (binding)	= 10	Ratio of binding affinities for human cloned alpha1D- adrenoceptor to that of human cloned alpha1A- adrenoceptor (alpha1D/alpha1A)	ChEMBL.	12749888
Ratio (functional)	= 25	Ratio of antagonsitic activities against alpha-1A vs alpha-1B determined in rat aorta and rabbit bladder neck respectively	ChEMBL.	12749888
Ratio (binding)	= 50	Ratio of binding affinities for human cloned alpha1B- adrenoceptor to that of human cloned alpha1A- adrenoceptor (alpha1B/alpha1A)	ChEMBL.	12749888

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: CHEMBL292403

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 80968