Detailed information for compound 1821431

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.426 | Formula: C21H23N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CCCC(=O)Nc1ccc2c(c1)c(N)cc(n2)C
  • InChi: 1S/C21H23N3O2/c1-14-12-18(22)17-13-16(10-11-19(17)23-14)24-21(25)9-5-7-15-6-3-4-8-20(15)26-2/h3-4,6,8,10-13H,5,7,9H2,1-2H3,(H2,22,23)(H,24,25)
  • InChiKey: RRBWARKCKQZWSS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.7134 1
Brugia malayi CXXC zinc finger family protein 0.0033 0.4363 0.536
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0584 0.0584
Schistosoma mansoni ap endonuclease 0.0022 0.2628 0.2628
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Schistosoma mansoni hypothetical protein 0.0018 0.2121 0.2121
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.2628 0.7234
Toxoplasma gondii exonuclease III APE 0.0022 0.2628 0.2966
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.8141 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.2628 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.2628 0.3684
Loa Loa (eye worm) hypothetical protein 0.0028 0.3633 0.4462
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0474 0.1806
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.2121 0.2974
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.3633 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0474 0.1806
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.7134 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.2628 0.7234
Loa Loa (eye worm) histone methyltransferase 0.001 0.0891 0.1094
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.3633 0.41
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.2121 0.2974
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.1263 0.177
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0891 0.1249
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.2628 1
Onchocerca volvulus 0.0033 0.4363 1
Trichomonas vaginalis helicase, putative 0.0008 0.0474 0.1806
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.1263 0.177
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.3633 1
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0871 0.107
Schistosoma mansoni hypothetical protein 0.0013 0.1263 0.1263
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.2121 0.2606
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0891 0.1249
Echinococcus granulosus cpg binding protein 0.0035 0.465 0.6518
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.8141 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.7134 0.7134
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.2628 0.7234
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.7134 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.2628 0.7234
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.5355 0.6578
Schistosoma mansoni hypothetical protein 0.0018 0.2121 0.2121
Schistosoma mansoni hypothetical protein 0.0018 0.2121 0.2121
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.2628 0.3684
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.7134 0.8763
Echinococcus multilocularis GPCR, family 2 0.0018 0.2121 0.2974
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Leishmania major hypothetical protein, conserved 0.0028 0.3633 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.2121 0.2606
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.2121 0.2974
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.2121 0.2974
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.2628 0.3228
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.2628 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.7134 0.8763
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.3633 1
Schistosoma mansoni cpg binding protein 0.0033 0.4363 0.4363
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.3633 1
Loa Loa (eye worm) hypothetical protein 0.004 0.5355 0.6578
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.2628 1
Schistosoma mansoni cpg binding protein 0.0035 0.465 0.465
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0056 0.0056
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.2628 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0584 0.0819
Schistosoma mansoni cpg binding protein 0.0035 0.465 0.465
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.3633 1
Schistosoma mansoni hypothetical protein 0.0018 0.2121 0.2121
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Brugia malayi Latrophilin receptor protein 2 0.0018 0.2121 0.2606
Loa Loa (eye worm) hypothetical protein 0.0058 0.8141 1
Echinococcus granulosus GPCR family 2 0.0018 0.2121 0.2974
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.3633 1
Brugia malayi hypothetical protein 0.0028 0.3633 0.4462
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0584 0.0819
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.4363 0.536
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.2628 0.7234
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.2628 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.7134 0.7134
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0584 0.0819
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.8141 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.2628 0.7234
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.7134 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.8861 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.2628 1
Schistosoma mansoni ap endonuclease 0.0022 0.2628 0.2628
Brugia malayi hypothetical protein 0.0018 0.211 0.2591
Echinococcus multilocularis cpg binding protein 0.0035 0.465 0.6518
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.2628 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.2628 0.3228
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.7134 0.7134
Schistosoma mansoni hypothetical protein 0.004 0.5355 0.5355
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.2121 0.2606
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0584 0.0819

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human MMP-9 after 60 mins by FRET assay ChEMBL. 24290062
IC50 (binding) Inhibition of human MMP-1 after 60 mins by FRET assay ChEMBL. 24290062
IC50 (binding) > 100 uM Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay ChEMBL. 24290062
IC50 (binding) > 100 uM Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis ChEMBL. 24290062

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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