TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.551 | Formula: C24H31F3N8O
H donors: 1 H acceptors: 5 LogP: 4.31 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1cn2c(n1)nccc2)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
InChi: 1S/C24H31F3N8O/c1-23(2,3)21-31-18(24(25,26)27)15-19(32-21)34-13-11-33(12-14-34)9-5-4-7-28-20(36)17-16-35-10-6-8-29-22(35)30-17/h6,8,10,15-16H,4-5,7,9,11-14H2,1-3H3,(H,28,36)
InChiKey: RJRFHPUWQFNLFN-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
Homo sapiens	dopamine receptor D3	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
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0092	1	0.5
Brugia malayi	Cytochrome P450 family protein	0.0092	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0089	0.9574	0.5
Brugia malayi	Peroxidasin	0.0089	0.9574	0.9574
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.354	0.354
Loa Loa (eye worm)	CYP4Cod1	0.0092	1	1
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0092	1	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0092	1	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0092	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0092	1	0.5
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0092	1	0.5
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0092	1	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0089	0.9574	0.9574
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Onchocerca volvulus		0.0089	0.9574	0.5
Brugia malayi	Blistered cuticle protein 3	0.0089	0.9574	0.9574
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0092	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0092	1	0.5
Onchocerca volvulus		0.0089	0.9574	0.5
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0092	1	0.5
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0092	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0092	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0092	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Loa Loa (eye worm)	animal heme peroxidase	0.0089	0.9574	0.9574
Trypanosoma cruzi	cytochrome P450, putative	0.0092	1	1
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0092	1	0.5
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0092	1	0.5
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0092	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.354	0.354
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0092	1	0.5
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0092	1	1
Schistosoma mansoni	peroxidasin	0.0089	0.9574	0.9512
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0092	1	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1274	0.1274
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0092	1	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0089	0.9574	0.9574
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.354	0.354
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0092	1	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0089	0.9574	0.9574
Brugia malayi	Cytochrome P450 family protein	0.0092	1	1
Onchocerca volvulus	Dual oxidase homolog	0.0089	0.9574	0.5
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0092	1	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0092	1	0.5
Schistosoma mansoni	peroxidasin	0.0089	0.9574	0.9512
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0092	1	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0089	0.9574	0.5
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0092	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0092	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1274	0.1274
Brugia malayi	Animal haem peroxidase family protein	0.0089	0.9574	0.9574
Schistosoma mansoni	hypothetical protein	0.0092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Schistosoma mansoni	cytochrome P450	0.0092	1	1
Leishmania major	cytochrome p450-like protein	0.0092	1	1
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0092	1	0.5
Onchocerca volvulus	Peroxidase homolog	0.0089	0.9574	0.5
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0092	1	0.5
Leishmania major	cytochrome p450-like protein	0.0092	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0089	0.9574	0.9574
Brugia malayi	Animal haem peroxidase family protein	0.0089	0.9574	0.9574
Trypanosoma cruzi	cytochrome P450, putative	0.0092	1	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0092	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0092	1	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0092	1	0.5
Brugia malayi	cytochrome P450	0.0092	1	1
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0092	1	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0089	0.9574	0.9574
Onchocerca volvulus	Chorion peroxidase homolog	0.0089	0.9574	0.5
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0092	1	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0092	1	0.5
Loa Loa (eye worm)	cytochrome P450	0.0092	1	1
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0092	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0092	1	0.5
Onchocerca volvulus		0.0089	0.9574	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0089	0.9574	0.9574
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Leishmania major	cytochrome p450-like protein	0.0092	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0092	1	0.5
Onchocerca volvulus	Peroxidase homolog	0.0089	0.9574	0.5
Brugia malayi	hypothetical protein	0.0089	0.9574	0.9574
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0092	1	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0092	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0092	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Echinococcus granulosus	cytochrome P450 2K1	0.0092	1	1
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0092	1	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0092	1	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Brugia malayi	Cytochrome P450 family protein	0.0092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.9574	0.9574
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0092	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0092	1	0.5
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0092	1	0.5
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0092	1	0.5
Mycobacterium leprae	putative cytochrome p450	0.0092	1	0.5
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0092	1	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0092	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0092	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.354	0.354
Echinococcus multilocularis		0.0092	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0089	0.9574	0.9574
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0092	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	< 1 %	Agonist activity at human D2R expressed in CHO cells assessed as stimulation of mitogenesis at 10 uM after 24 hrs by [3H]thymidine uptake assay relative to quinpirole	ChEMBL.	25126833
Activity (binding)	< 20 %	Agonist activity at human D3R expressed in CHO cells assessed as stimulation of mitogenesis at 10 uM after 24 hrs by [3H]thymidine uptake assay relative to quinpirole	ChEMBL.	25126833
IC50 (binding)	= 0.4 nM	Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay	ChEMBL.	25126833
IC50 (binding)	= 37 nM	Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay	ChEMBL.	25126833
IC50 (binding)	= 51 nM	Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay	ChEMBL.	25126833
IC50 (binding)	= 205 nM	Antagonist activity against human D2R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay	ChEMBL.	25126833
Inhibition (functional)	= 9.2 %	Agonist activity against human D2R expressed in HEK293 cells assessed as inhibition of forskolin-induced adenyl cyclase activity at 10 times Ki relative to quinpirole	ChEMBL.	25126833
Inhibition (functional)	= 51 %	Agonist activity against human D3R expressed in HEK293 cells assessed as inhibition of forskolin-induced adenyl cyclase activity at 10 times Ki relative to quinpirole	ChEMBL.	25126833
Ki (binding)	= 12 nM	Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method	ChEMBL.	25126833
Ki (binding)	= 436 nM	Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method	ChEMBL.	25126833

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: CHEMBL3323015

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 923219