Detailed information for compound 1527085

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.486 | Formula: C25H24F3N5O
  • H donors: 0 H acceptors: 2 LogP: 4.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(=O)c2nc(n(c2n2c1=N[C@@H](C2)C(C)C)Cc1ccc(c(c1)F)F)c1ccc(cc1)F
  • InChi: 1S/C25H24F3N5O/c1-4-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-15-5-10-18(27)19(28)11-15)22(30-21)16-6-8-17(26)9-7-16/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1
  • InChiKey: FUAQQPFHKFFPLC-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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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 purinergic receptor P2X, ligand-gated ion channel, 7 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis DNA topoisomerase I 0.0085 0.2176 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0085 0.2176 0.2176
Brugia malayi SWIB/MDM2 domain containing protein 0.0085 0.2176 0.2176
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0032 0.005 0.5
Entamoeba histolytica kinase, PfkB family 0.0032 0.005 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0193 0.6503 0.6503
Loa Loa (eye worm) solute carrier family 6 member 4 0.0167 0.5483 0.5483
Mycobacterium tuberculosis Ribokinase RbsK 0.0032 0.005 0.5
Echinococcus multilocularis ribokinase 0.0032 0.005 0.005
Brugia malayi brahma associated protein 60 kDa 0.0085 0.2176 0.2176
Loa Loa (eye worm) hypothetical protein 0.028 1 1
Schistosoma mansoni P2X receptor subunit 0.0082 0.2057 0.2057
Schistosoma mansoni voltage-gated potassium channel 0.0193 0.6503 0.6503
Chlamydia trachomatis SWIB complex protein 0.0085 0.2176 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.2057 0.2057
Loa Loa (eye worm) hypothetical protein 0.0167 0.5483 0.5483
Loa Loa (eye worm) norepinephrine transporter 0.0167 0.5483 0.5483
Plasmodium vivax hypothetical protein, conserved 0.0085 0.2176 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0085 0.2176 0.2137
Mycobacterium tuberculosis Adenosine kinase 0.0032 0.005 0.5
Schistosoma mansoni P2X receptor subunit 0.0082 0.2057 0.2057
Schistosoma mansoni voltage-gated potassium channel 0.0193 0.6503 0.6503
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.1428 0.1428
Schistosoma mansoni hypothetical protein 0.0085 0.2176 0.2176
Echinococcus multilocularis SWI:SNF matrix associated 0.0085 0.2176 0.2176
Loa Loa (eye worm) hypothetical protein 0.0032 0.005 0.005
Schistosoma mansoni hypothetical protein 0.0066 0.1428 0.1428
Echinococcus multilocularis serotonin transporter 0.0167 0.5483 0.5483
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.2658 0.2658
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0032 0.005 0.005
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.2658 0.2658
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0085 0.2176 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.005 0.005
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.2057 0.2057
Schistosoma mansoni P2X receptor subunit 0.0082 0.2057 0.2057
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0193 0.6503 0.6503
Brugia malayi brahma associated protein 60 kDa 0.0085 0.2176 0.2176
Onchocerca volvulus 0.0085 0.2176 0.2453
Schistosoma mansoni hypothetical protein 0.0085 0.2176 0.2176
Schistosoma mansoni adenosine kinase 0.028 1 1
Loa Loa (eye worm) serotonin transporter b 0.0167 0.5483 0.5483
Brugia malayi Ribokinase 0.0032 0.005 0.005
Onchocerca volvulus 0.0167 0.5483 0.6267
Schistosoma mansoni brg-1 associated factor 0.0085 0.2176 0.2176
Trypanosoma cruzi adenosine kinase, putative 0.028 1 1
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0032 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.1428 0.1428
Trypanosoma cruzi adenosine kinase, putative 0.028 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0085 0.2176 0.2176
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.2057 0.2057
Treponema pallidum sodium- and chloride- dependent transporter 0.0167 0.5483 0.5
Toxoplasma gondii kinase, pfkB family protein 0.028 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0085 0.2176 0.5
Mycobacterium leprae Probable adenosine kinase adk 0.0032 0.005 0.5
Entamoeba histolytica fructokinase, putative 0.0032 0.005 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0184 0.6166 0.6166
Trypanosoma brucei adenosine kinase, putative 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.6503 0.6503
Trypanosoma brucei adenosine kinase, putative 0.028 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.2057 0.2057
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0085 0.2176 0.5
Brugia malayi hypothetical protein 0.0032 0.005 0.005
Echinococcus granulosus ribokinase 0.0032 0.005 0.005
Echinococcus granulosus adenosine kinase 0.028 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0085 0.2176 0.2176
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0085 0.2176 0.2176
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0032 0.005 0.005
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.2057 0.2057
Entamoeba histolytica ribokinase, putative 0.0032 0.005 0.5
Schistosoma mansoni ribokinase 0.0032 0.005 0.005
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.2057 0.2057
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0085 0.2176 0.2176
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0193 0.6503 0.6503
Echinococcus granulosus serotonin transporter 0.0167 0.5483 0.5483
Loa Loa (eye worm) hypothetical protein 0.0167 0.5483 0.5483
Echinococcus multilocularis potassium voltage gated channel protein 0.0193 0.6503 0.6503
Giardia lamblia Ribokinase 0.0032 0.005 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0085 0.2176 0.2176
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0167 0.5483 0.5483
Mycobacterium ulcerans fructokinase, PfkB 0.0032 0.005 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0167 0.5483 0.5483
Leishmania major adenosine kinase, putative 0.028 1 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0085 0.2176 0.2137
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.2176 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.2658 0.2658
Onchocerca volvulus 0.0248 0.872 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.2658 0.2658
Schistosoma mansoni P2X receptor subunit 0.0082 0.2057 0.2057
Schistosoma mansoni hypothetical protein 0.0085 0.2176 0.2176
Loa Loa (eye worm) brahma associated protein 0.0085 0.2176 0.2176
Schistosoma mansoni adenosine kinase 0.028 1 1
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0032 0.005 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0167 0.5483 0.5483
Loa Loa (eye worm) hypothetical protein 0.0167 0.5483 0.5483
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0032 0.005 0.5
Echinococcus multilocularis adenosine kinase 0.028 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 29 nM Antagonist activity at human P2X7 receptor by calcium flux assay ChEMBL. 21570840
IC50 (functional) = 295 nM Antiinflammatory activity in human whole blood assessed as inhibition of LPS/ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA ChEMBL. 21570840

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21570840

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

Bibliographic References

1 literature reference was collected for this gene.

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