Detailed information for compound 47217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.456 | Formula: C24H23N3O6
  • H donors: 3 H acceptors: 7 LogP: 2.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(C(=O)C)c(cc1OCc1cccc(n1)C(=O)Nc1cccc(n1)CC(=O)O)O
  • InChi: 1S/C24H23N3O6/c1-3-15-10-18(14(2)28)20(29)12-21(15)33-13-17-7-4-8-19(25-17)24(32)27-22-9-5-6-16(26-22)11-23(30)31/h4-10,12,29H,3,11,13H2,1-2H3,(H,30,31)(H,26,27,32)
  • InChiKey: FYLZOSXWARIMAR-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1065 0.1065
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0319 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1065 0.1065
Mycobacterium ulcerans transmembrane cation transporter 0.0015 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0308 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0319 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1065 0.1065
Schistosoma mansoni calcium-activated potassium channel 0.0293 0.9487 0.9487
Schistosoma mansoni hypothetical protein 0.0308 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.002 0.0174 0.1414
Entamoeba histolytica calcium-gated potassium channel protein, putative 0.0015 0 0.5
Giardia lamblia Hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0805 0.0805
Loa Loa (eye worm) hypothetical protein 0.0308 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.4758 0.4758
Loa Loa (eye worm) hypothetical protein 0.0024 0.0319 0.0319
Onchocerca volvulus 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0138 0.4217 0.4217
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0805 0.0805
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.002 0.0174 0.1414
Mycobacterium ulcerans ion transport protein 0.0015 0 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0319 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0319 1
Onchocerca volvulus 0.0015 0 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0805 0.7556
Echinococcus multilocularis small conductance calcium activated potassium 0.0308 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0319 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1065 0.1065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1065 0.1065
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0926 0.0926
Onchocerca volvulus 0.0015 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1065 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1065 0.1065
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0051 0.1231 1
Onchocerca volvulus 0.0015 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0319 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1065 0.1065
Loa Loa (eye worm) hypothetical protein 0.0033 0.0631 0.0631
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1065 0.1065
Brugia malayi hypothetical protein 0.0024 0.0319 0.2999
Onchocerca volvulus 0.0015 0 0.5
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.0015 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0805 0.0805
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0051 0.1231 1
Leishmania major hypothetical protein, conserved 0.0024 0.0319 1
Brugia malayi hypothetical protein 0.0016 0.0025 0.0231
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0319 1
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0926 0.0926
Onchocerca volvulus 0.0015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 In vivo inhibitory activity against LTB4-induced bronchoconstriction of guinea pig at dose of 5 mg/kg after 2 min of iv administration; Not Tested ChEMBL. No reference
Activity (functional) NT 0 In vivo inhibitory activity against LTB4-induced bronchoconstriction of guinea pig at dose of 5 mg/kg after 10 min of iv administration; Negative ChEMBL. No reference
Activity (functional) 0 In vivo inhibitory activity against LTB4-induced bronchoconstriction of guinea pig at dose of 5 mg/kg after 30 min of iv administration; Not Tested ChEMBL. No reference
Activity (functional) 0 In vivo inhibitory activity against LTB4-induced bronchoconstriction of guinea pig at dose of 40 mg/kg after 60 min of po administration; Not Tested ChEMBL. No reference
IC50 (functional) = 0.8 uM Concentration required for inhibitory activity against human PMNLs chemotaxis ChEMBL. No reference
IC50 (functional) = 0.8 uM Concentration required for inhibitory activity against human PMNLs chemotaxis ChEMBL. No reference
logD = 1.1 Partition coefficient of the compound was determined in n-octanol/phosphate buffer, at pH 7.4 ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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