TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.477 | Formula: C25H24FN3
H donors: 0 H acceptors: 1 LogP: 4.89 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCC(CC1)c1cn(c2c1cc(cc2)c1cccnc1)c1ccc(cc1)F
InChi: 1S/C25H24FN3/c1-28-13-10-18(11-14-28)24-17-29(22-7-5-21(26)6-8-22)25-9-4-19(15-23(24)25)20-3-2-12-27-16-20/h2-9,12,15-18H,10-11,13-14H2,1H3
InChiKey: PBWACSBTKWIXDQ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References
Bos taurus	Alpha-1a adrenergic receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Alpha-1a adrenergic receptor	466 aa	447 aa	29.3 %
Echinococcus multilocularis	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	396 aa	21.7 %
Echinococcus granulosus	biogenic amine 5HT receptor	Alpha-1a adrenergic receptor	466 aa	408 aa	32.6 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	414 aa	20.5 %
Echinococcus granulosus	rhodopsin orphan GPCR	Alpha-1a adrenergic receptor	466 aa	418 aa	20.3 %
Echinococcus multilocularis	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	414 aa	20.8 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Alpha-1a adrenergic receptor	466 aa	446 aa	31.4 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	396 aa	21.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0112	0.0792	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0112	0.0792	1
Trichomonas vaginalis	abcb9, putative	0.0112	0.0792	1
Onchocerca volvulus		0.0112	0.0792	0.5
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0111	0.078	0.9841
Echinococcus multilocularis	ATP binding cassette sub family B	0.0111	0.078	0.9841
Trichomonas vaginalis	hypothetical protein	0.0054	0.02	0.2527
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0112	0.0792	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0112	0.0792	0.0792
Brugia malayi	multidrug resistance protein 3	0.0112	0.0792	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 3	0.0054	0.02	0.2527
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0112	0.0792	1
Trichomonas vaginalis	ABC transporter, putative	0.0112	0.0792	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0112	0.0792	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0112	0.0792	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0112	0.0792	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0078	0.0444	0.5606
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0054	0.02	0.2527
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0112	0.0792	1
Trichomonas vaginalis	ABC transporter, putative	0.0112	0.0792	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0516	0.4956	1
Entamoeba histolytica	P-glycoprotein-2	0.0112	0.0792	0.0792
Schistosoma mansoni	smdr2	0.0112	0.0792	1
Echinococcus granulosus	multidrug resistance protein 1	0.0112	0.0792	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0112	0.0792	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0112	0.0792	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0112	0.0792	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0054	0.02	0.2527
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0112	0.0792	0.1599
Echinococcus multilocularis	multidrug resistance protein 1	0.0078	0.0444	0.5606
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0112	0.0792	1
Trichomonas vaginalis	ABC transporter, putative	0.0112	0.0792	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0054	0.02	0.2527
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0054	0.02	0.2527
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0516	0.4956	1
Trichomonas vaginalis	abcb9, putative	0.0112	0.0792	1
Trypanosoma brucei	ceramide phosphorylethanolamine synthase	0.0054	0.02	0.0404
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0112	0.0792	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0112	0.0792	1
Schistosoma mansoni	multidrug resistance protein	0.0112	0.0792	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0112	0.0792	1
Plasmodium vivax	sphingomyelin synthase 1, putative	0.0054	0.02	0.2527
Schistosoma mansoni	multidrug resistance protein	0.0112	0.0792	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0112	0.0792	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0112	0.0792	1
Plasmodium falciparum	sphingomyelin synthase 2, putative	0.0054	0.02	0.2527
Echinococcus granulosus	multidrug resistance protein 1	0.0112	0.0792	1
Entamoeba histolytica	hypothetical protein	0.0054	0.02	0.02
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0112	0.0792	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0112	0.0792	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0112	0.0792	1
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.02	0.2527
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0112	0.0792	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0516	0.4956	1
Trichomonas vaginalis	abcb9, putative	0.0112	0.0792	1
Brugia malayi	ABC transporter family protein	0.0112	0.0792	1
Entamoeba histolytica	hypothetical membrane-spanning protein	0.0054	0.02	0.02
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0054	0.02	0.2527
Entamoeba histolytica	P-glycoprotein-2	0.0112	0.0792	0.0792
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0112	0.0792	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0112	0.0792	0.0792
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0112	0.0792	1
Entamoeba histolytica	hypothetical protein	0.0054	0.02	0.02
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0112	0.0792	1
Plasmodium falciparum	multidrug resistance protein 1	0.0112	0.0792	1
Echinococcus granulosus	multidrug resistance protein 1	0.0078	0.0444	0.5606
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0112	0.0792	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0054	0.02	0.2527
Echinococcus multilocularis	multidrug resistance protein 1	0.0112	0.0792	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0112	0.0792	1
Schistosoma mansoni	multidrug resistance protein	0.0112	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.02	0.2527
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0112	0.0792	1
Echinococcus granulosus	multidrug resistance protein 1	0.0112	0.0792	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0112	0.0792	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0112	0.0792	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0112	0.0792	1
Leishmania major	p-glycoprotein	0.0112	0.0792	0.1599
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0112	0.0792	1
Echinococcus granulosus	multidrug resistance protein 1	0.0078	0.0444	0.5606
Trichomonas vaginalis	ABC transporter, putative	0.0112	0.0792	1
Toxoplasma gondii	hypothetical protein	0.0054	0.02	0.2527
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0054	0.02	0.2527
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0054	0.02	0.2527
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0054	0.02	0.2527
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0112	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.02	0.2527
Entamoeba histolytica	P-glycoprotein-5	0.0112	0.0792	0.0792
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0112	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.02	0.2527
Plasmodium vivax	sphingomyelin synthase 2, putative	0.0054	0.02	0.2527
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0112	0.0792	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0112	0.0792	1
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0516	0.4956	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0112	0.0792	0.0792
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0112	0.0792	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0112	0.0792	0.5
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0054	0.02	0.2527
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0054	0.02	0.2527
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0112	0.0792	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0516	0.4956	1
Entamoeba histolytica	P-glycoprotein-1	0.0112	0.0792	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0054	0.02	0.2527
Brugia malayi	Sphingomyelin synthase-related 1	0.0054	0.02	0.2527
Entamoeba histolytica	hypothetical protein	0.0054	0.02	0.02
Trypanosoma brucei	inositol phosphorylceramide synthase	0.0054	0.02	0.0404
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0054	0.02	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0054	0.02	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.02	0.2527
Entamoeba histolytica	hypothetical protein	0.0054	0.02	0.02
Plasmodium vivax	multidrug resistance protein 1, putative	0.0112	0.0792	1
Trichomonas vaginalis	taga, putative	0.0112	0.0792	1
Schistosoma mansoni	spingomyelin synthetase-related	0.0054	0.02	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0111	0.078	0.9841
Entamoeba histolytica	hypothetical protein	0.0054	0.02	0.02
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0792	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.3 nM	Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis	ChEMBL.	23218776
Ki (binding)	= 76 nM	Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells after 30 mins by scintillation counting analysis	ChEMBL.	23218776
Ratio Ki (binding)	= 60	Ratio of compound Ki to sertindole Ki for human dopamine D2 receptor	ChEMBL.	23218776

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: CHEMBL2325932

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 1728097