Detailed information for compound 1498727

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.558 | Formula: C26H32N4O
  • H donors: 2 H acceptors: 2 LogP: 5.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccccc1)(NC(=O)c1cnn2c1NC(CC2(C)C)c1ccccc1)CC
  • InChi: 1S/C26H32N4O/c1-5-26(6-2,20-15-11-8-12-16-20)29-24(31)21-18-27-30-23(21)28-22(17-25(30,3)4)19-13-9-7-10-14-19/h7-16,18,22,28H,5-6,17H2,1-4H3,(H,29,31)
  • InChiKey: SOZDXLZQYICFHX-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 calcium-sensing receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
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 transketolase 0.0054 0.1719 0.5529
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0054 0.1719 0.5529
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.1719 0.5529
Wolbachia endosymbiont of Brugia malayi transketolase 0.0054 0.1719 0.5529
Chlamydia trachomatis oxoisovalerate dehydrogenase subunits alpha/beta 0.006 0.2087 0.6787
Echinococcus granulosus transketolase 0.0054 0.1719 0.5529
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0077 0.3028 1
Brugia malayi transketolase 0.0054 0.1719 0.5529
Entamoeba histolytica transketolase, chloroplast, putative 0.0054 0.1719 0.5
Echinococcus granulosus pyruvate dehydrogenase 0.0077 0.3028 1
Onchocerca volvulus 0.0058 0.1986 0.5
Entamoeba histolytica transketolase, putative 0.0054 0.1719 0.5
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.1719 0.5529
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB 0.0054 0.1719 0.5
Schistosoma mansoni transketolase 0.0054 0.1719 0.1677
Echinococcus multilocularis transketolase 0.0054 0.1719 0.5529
Loa Loa (eye worm) hypothetical protein 0.0077 0.3028 1
Mycobacterium ulcerans pyruvate dehydrogenase E1 component subunit PdhB 0.0054 0.1719 1
Echinococcus granulosus transketolase 0.0054 0.1719 0.5529
Trypanosoma cruzi transketolase, putative 0.0054 0.1719 0.5529
Trichomonas vaginalis transketolase, putative 0.0054 0.1719 0.5
Wolbachia endosymbiont of Brugia malayi pyruvate dehydrogenase subunit beta 0.0077 0.3028 1
Leishmania major transketolase 0.0054 0.1719 0.5529
Entamoeba histolytica transketolase, putative 0.0054 0.1719 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.003 0.0376 0.0939
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0054 0.1719 0.5
Plasmodium vivax pyruvate dehydrogenase E1 component subunit beta, putative 0.0077 0.3028 1
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0077 0.3028 1
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0077 0.3028 1
Entamoeba histolytica transketolase, putative 0.0054 0.1719 0.5
Toxoplasma gondii transketolase 0.0054 0.1719 0.5529
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0077 0.3028 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.3028 1
Plasmodium vivax 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0054 0.1719 0.5529
Chlamydia trachomatis pyruvate dehydrogenase subunit beta 0.0077 0.3028 1
Schistosoma mansoni pyruvate dehydrogenase (lipoamide) 0.0077 0.3028 0.2992
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0054 0.1719 0.5529
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0054 0.1719 1
Loa Loa (eye worm) glutamate receptor 0.0024 0.0051 0.0168
Echinococcus multilocularis transketolase 0.0054 0.1719 0.5529
Echinococcus multilocularis pyruvate dehydrogenase 0.0077 0.3028 1
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.1719 0.5529
Trypanosoma cruzi transketolase, putative 0.0054 0.1719 0.5529
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0054 0.1719 0.5529
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0054 0.1719 0.5678
Schistosoma mansoni transketolase 0.0054 0.1719 0.1677
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0054 0.1719 1
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0077 0.3028 1
Plasmodium falciparum 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0054 0.1719 0.5529
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0054 0.1719 0.5529
Loa Loa (eye worm) 2-oxoglutarate dehydrogenase E1 component 0.0025 0.0101 0.0332
Trypanosoma brucei chrX additional, unordered contigs 0.0054 0.1719 0.5529
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0054 0.1719 0.5
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.1719 0.5529
Mycobacterium ulcerans transketolase 0.0054 0.1719 1
Brugia malayi metabotropic glutamate receptor type 2 0.003 0.0376 0.0939
Schistosoma mansoni 2-oxoglutarate dehydrogenase 0.0025 0.0101 0.005
Trypanosoma brucei transketolase, putative 0.0054 0.1719 0.5529
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0077 0.3028 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1719 0.5678
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.1719 0.5529
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0054 0.1719 0.5
Plasmodium falciparum pyruvate dehydrogenase E1 component subunit beta 0.0077 0.3028 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0376 0.1241
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0054 0.1719 0.5529
Echinococcus granulosus metabotropic glutamate receptor 5 0.003 0.0376 0.0939
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0054 0.1719 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0054 0.1719 0.5529
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, mitochondrial 0.0077 0.3028 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.4 nM Inhibition of CaSR expressed in CHO cells incubated with compound for 10 mins measured after 1 hr by [35S]GTPgammaS binding assay ChEMBL. 21306167

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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