Detailed information for compound 1036950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.26 | Formula: C20H16Cl2N2O
  • H donors: 1 H acceptors: 2 LogP: 5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(ccc1Cl)c1ccccn1)NCCc1ccccc1Cl
  • InChi: 1S/C20H16Cl2N2O/c21-17-6-2-1-5-14(17)10-12-24-20(25)16-13-15(8-9-18(16)22)19-7-3-4-11-23-19/h1-9,11,13H,10,12H2,(H,24,25)
  • InChiKey: BIVWHQQDSZJMKY-UHFFFAOYSA-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
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0082 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.041 0.0246
Echinococcus multilocularis zinc finger protein 0.0022 0.2113 0.1978
Loa Loa (eye worm) histone methyltransferase 0.0009 0.041 0.0458
Loa Loa (eye worm) hypothetical protein 0.0043 0.4809 0.5373
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.2523 0.2395
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.2033 0.2271
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Brugia malayi Bromodomain containing protein 0.008 0.9768 1
Echinococcus multilocularis cpg binding protein 0.0034 0.364 0.3531
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.4146 0.4045
Echinococcus granulosus histone lysine methyltransferase setb 0.0019 0.1625 0.1482
Trypanosoma cruzi ISWI complex protein 0.0016 0.1296 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0168 0.0168
Schistosoma mansoni hypothetical protein 0.0016 0.1296 0.1296
Brugia malayi CXXC zinc finger family protein 0.003 0.315 0.2735
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.4146 0.4045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.5239 0.5157
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5
Leishmania major hypothetical protein, conserved 0.0016 0.1296 0.5
Schistosoma mansoni hypothetical protein 0.0022 0.2033 0.2033
Brugia malayi PHD-finger family protein 0.0028 0.285 0.2406
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0082 0.5
Schistosoma mansoni cpg binding protein 0.0034 0.364 0.364
Echinococcus granulosus p2X purinoceptor 4 0.0082 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0082 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.5239 0.5239
Loa Loa (eye worm) hypothetical protein 0.0019 0.1625 0.1816
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.1538 0.1538
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.315 0.3519
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.5239 0.5239
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.5239 0.5028
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.1623 0.1813
Echinococcus granulosus p2X purinoceptor 4 0.0082 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0082 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.5239 0.5157
Loa Loa (eye worm) hypothetical protein 0.0074 0.8951 1
Loa Loa (eye worm) hypothetical protein 0.004 0.4482 0.5008
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.1538 0.1393
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.7596 0.7596
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0082 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0019 0.1625 0.1482
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.1538 0.1393
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.1625 0.1625
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.041 0.0246
Schistosoma mansoni zinc finger protein 0.0022 0.2113 0.2113
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.7655 0.7615
Loa Loa (eye worm) hypothetical protein 0.0046 0.5299 0.5921
Echinococcus granulosus cpg binding protein 0.0034 0.364 0.3531
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0082 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.2523 0.2395
Schistosoma mansoni cpg binding protein 0.0034 0.364 0.364
Schistosoma mansoni bromodomain containing protein 0.0068 0.8149 0.8149
Onchocerca volvulus 0.003 0.315 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.5239 0.5853
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.5239 0.5239
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.5239 0.5157
Schistosoma mansoni zinc finger protein 0.0016 0.1296 0.1296
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.1625 0.1625
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5
Trypanosoma cruzi ISWI complex protein 0.0016 0.1296 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0082 0.5
Brugia malayi Bromodomain containing protein 0.004 0.4473 0.4187
Echinococcus granulosus zinc finger protein 0.0022 0.2113 0.1978
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.5239 0.5157
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.2523 0.2523
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.7655 0.7615
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.7025 0.5
Trypanosoma brucei ISWI complex protein 0.0016 0.1296 0.5
Schistosoma mansoni cpg binding protein 0.003 0.315 0.315
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.1538 0.1538
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0082 0.5
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Trichomonas vaginalis helicase, putative 0.0007 0.0082 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0082 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.6 uM Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration ChEMBL. 21782426

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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