TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.513 | Formula: C23H28FN7O
H donors: 2 H acceptors: 4 LogP: 3.07 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1)c1nnnn1C)NC[C@@H]1CCCN(C1)CCc1ccc(cc1)F
InChi: 1S/C23H28FN7O/c1-30-22(27-28-29-30)19-5-2-6-21(14-19)26-23(32)25-15-18-4-3-12-31(16-18)13-11-17-7-9-20(24)10-8-17/h2,5-10,14,18H,3-4,11-13,15-16H2,1H3,(H2,25,26,32)/t18-/m0/s1
InChiKey: VJZFYTPWAOAASO-SFHVURJKSA-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	chemokine (C-C motif) receptor 3	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	dihydrofolate reductase	0.4373	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0022	0.0022
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.0274	0.0274
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.004	0.0071	0.0071
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0113	0.0113
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.4373	1	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0113	0.0113
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1752	0.3994	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0071	0.0071
Loa Loa (eye worm)	hypothetical protein	0.016	0.0348	0.0348
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0113	0.0113
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0022	0.0022
Brugia malayi	Muscleblind-like protein	0.016	0.0348	0.0348
Loa Loa (eye worm)	dihydrofolate reductase	0.4373	1	1
Echinococcus granulosus	muscleblind protein	0.016	0.0348	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0113	0.0113
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0071	0.0071
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0022	0.0022
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1752	0.3994	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.0022	0.0022
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.0274	0.0274
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1752	0.3994	0.5
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1752	0.3994	0.5
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0022	0.0022
Brugia malayi	Dihydrofolate reductase	0.4373	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0022	0.0022
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1752	0.3994	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0022	0.0022
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0022	0.0022
Echinococcus multilocularis	muscleblind protein 1	0.016	0.0348	0.0348
Loa Loa (eye worm)	hypothetical protein	0.016	0.0348	0.0348
Echinococcus granulosus	GPCR family 2	0.0018	0.0022	0.0022
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1752	0.3994	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0022	0.0022
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.4373	1	0.5
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.4373	1	0.5
Chlamydia trachomatis	dihydrofolate reductase	0.4373	1	0.5
Echinococcus multilocularis	muscleblind protein	0.016	0.0348	0.0348
Schistosoma mansoni	dihydrofolate reductase	0.4373	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0022	0.0022
Echinococcus multilocularis	dihydrofolate reductase	0.4373	1	1
Brugia malayi	MH2 domain containing protein	0.0128	0.0274	0.0274
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0022	0.0022

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5 nM	Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells	ChEMBL.	15664858
IC50 (binding)	= 5 nM	Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells	ChEMBL.	15664858
IC50 (functional)	= 260 nM	Evaluated for inhibition of eotaxin-induced [Ca2+] release in human eosinophils	ChEMBL.	15664858

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: CHEMBL362490

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 317384