Detailed information for compound 1519411

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.619 | Formula: C29H27F2N5OS
  • H donors: 0 H acceptors: 2 LogP: 5.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1c(=O)c2nc(n(c2n2c1=N[C@@H](C2)C(C)C)Cc1ccc(c(c1)F)F)c1ccc(cc1)c1cccs1
  • InChi: 1S/C29H27F2N5OS/c1-4-34-28(37)25-27(36-16-23(17(2)3)32-29(34)36)35(15-18-7-12-21(30)22(31)14-18)26(33-25)20-10-8-19(9-11-20)24-6-5-13-38-24/h5-14,17,23H,4,15-16H2,1-3H3/t23-/m0/s1
  • InChiKey: ONEMTBAFNUPVAY-QHCPKHFHSA-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
Schistosoma mansoni hypothetical protein 0.0178 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0458 0.1953
Schistosoma mansoni hypothetical protein 0.0036 0.1334 0.1191
Schistosoma mansoni lamin 0.0029 0.0908 0.0758
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0458 0.0458
Loa Loa (eye worm) hypothetical protein 0.0021 0.0458 0.1953
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0458 0.1953
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.0458 0.0458
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.0458 0.0458
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1334 0.5514
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0458 0.1619
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.0458 0.0458
Schistosoma mansoni intermediate filament proteins 0.0029 0.0908 0.0758
Loa Loa (eye worm) hypothetical protein 0.0021 0.0458 0.1953
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0357 0.1522
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0458 0.1953
Loa Loa (eye worm) hypothetical protein 0.0021 0.0458 0.1953
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0458 0.1953
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.415 0.415
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0163 0.0309
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0163 0.0694
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0357 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.0458 0.03
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0908 0.362
Toxoplasma gondii exonuclease III APE 0.002 0.0357 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.0458 0.0458
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0458 0.03
Echinococcus multilocularis GPCR, family 2 0.0017 0.0163 0.0163
Echinococcus multilocularis thyroid hormone receptor alpha 0.0021 0.0458 0.0458
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0458 0.1619
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.0458 0.0458
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0357 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0458 0.1619
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0357 0.5
Echinococcus multilocularis lamin dm0 0.0029 0.0908 0.0908
Echinococcus multilocularis musashi 0.0029 0.0908 0.0908
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0458 0.1619
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0458 0.1953
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.0458 0.0458
Schistosoma mansoni hypothetical protein 0.0178 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0458 0.1619
Schistosoma mansoni lamin 0.0029 0.0908 0.0758
Loa Loa (eye worm) hypothetical protein 0.0029 0.0908 0.3874
Brugia malayi nuclear hormone receptor 0.0021 0.0458 0.1619
Onchocerca volvulus 0.0029 0.0908 0.1942
Schistosoma mansoni P2X receptor subunit 0.0082 0.415 0.4053
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.0458 0.0458
Echinococcus granulosus FTZ F1 alpha 0.0021 0.0458 0.0458
Loa Loa (eye worm) hypothetical protein 0.0021 0.0458 0.1953
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0458 0.03
Schistosoma mansoni P2X receptor subunit 0.0082 0.415 0.4053
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0163 0.0163
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0357 0.1172
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.2344 1
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.415 0.415
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0458 0.1953
Schistosoma mansoni P2X receptor subunit 0.0082 0.415 0.4053
Echinococcus multilocularis geminin 0.0178 1 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0357 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0357 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0357 0.0197
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0908 0.3874
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0458 0.0458
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.0458 0.03
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.415 0.415
Echinococcus granulosus lamin 0.0029 0.0908 0.0908
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0163 0.0309
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.2344 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0458 0.1619
Loa Loa (eye worm) hypothetical protein 0.0036 0.1334 0.5693
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.0458 0.0458
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0458 0.03
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0163 0.0163
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0357 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0876 0.3737
Echinococcus granulosus lamin dm0 0.0029 0.0908 0.0908
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.0458 0.03
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.0458 0.1619
Loa Loa (eye worm) hypothetical protein 0.0021 0.0458 0.1953
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0357 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0163 0.0694
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.415 0.415
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.0458 0.03
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0163 0.0163
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.415 0.415
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0458 0.0458
Schistosoma mansoni coup transcription factor 0.0021 0.0458 0.03
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0458 0.1619
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0357 0.5
Brugia malayi nuclear receptor NHR-88 0.0021 0.0458 0.1619
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.415 0.415
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.0458 0.03
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0458 0.1619
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.0458 0.0458
Echinococcus multilocularis lamin 0.0029 0.0908 0.0908
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0357 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0357 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0458 0.0458
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.0458 0.0458
Onchocerca volvulus 0.0059 0.2777 1
Echinococcus granulosus intermediate filament protein 0.0029 0.0908 0.0908
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0458 0.1619
Loa Loa (eye worm) hypothetical protein 0.0021 0.0458 0.1953
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0357 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0093 0.0398
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0163 0.0163
Brugia malayi ecdysteroid receptor 0.0021 0.0458 0.1619
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0458 0.1619
Schistosoma mansoni ap endonuclease 0.002 0.0357 0.0197
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0458 0.1619
Onchocerca volvulus 0.0029 0.0908 0.1942
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0357 0.0357
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.0458 0.0458
Loa Loa (eye worm) hypothetical protein 0.0052 0.2344 1
Echinococcus granulosus GPCR family 2 0.0017 0.0163 0.0163
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0908 0.3874
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0458 0.1953
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0458 0.1619
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0357 0.0357
Brugia malayi intermediate filament protein 0.0029 0.0908 0.362
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0458 0.1619
Loa Loa (eye worm) hypothetical protein 0.0021 0.0458 0.1953
Brugia malayi steroid hormone receptor 0.0021 0.0458 0.1619
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.0458 0.0458
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.0458 0.03
Schistosoma mansoni P2X receptor subunit 0.0082 0.415 0.4053
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.2344 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.0458 0.03
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0458 0.1953
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.0458 0.03
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0458 0.1619
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0458 0.03
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0458 0.1953
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0458 0.1619

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 252 nM Antagonist activity at human P2X7 receptor by calcium flux assay ChEMBL. 21570840

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

Bibliographic References

1 literature reference was collected for this gene.

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