Detailed information for compound 1498728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.522 | Formula: C28H37BrN4O4
  • H donors: 2 H acceptors: 3 LogP: 2.71 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(CCN1C(=O)C2C3(C1C(=O)NC1CCCCC1)C=CC(C2C(=O)Nc1ccc(cc1)Br)O3)CC
  • InChi: 1S/C28H37BrN4O4/c1-3-32(4-2)16-17-33-24(26(35)31-19-8-6-5-7-9-19)28-15-14-21(37-28)22(23(28)27(33)36)25(34)30-20-12-10-18(29)11-13-20/h10-15,19,21-24H,3-9,16-17H2,1-2H3,(H,30,34)(H,31,35)
  • InChiKey: UIMNSFHMDZUYPC-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.6929 0.6929
Plasmodium vivax pyruvate dehydrogenase E1 component subunit beta, putative 0.0076 1 1
Schistosoma mansoni pyruvate dehydrogenase (lipoamide) 0.0076 1 1
Wolbachia endosymbiont of Brugia malayi pyruvate dehydrogenase subunit beta 0.0076 1 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0053 0.5529 0.5
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0053 0.5529 0.5529
Leishmania major transketolase 0.0053 0.5529 0.5529
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0053 0.5529 0.5529
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6929 0.6929
Echinococcus granulosus transketolase 0.0053 0.5529 0.5529
Brugia malayi transketolase 0.0053 0.5529 0.5529
Entamoeba histolytica transketolase, chloroplast, putative 0.0053 0.5529 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6929 0.6929
Trichomonas vaginalis transketolase, putative 0.0053 0.5529 0.5
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.5529 0.5529
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0076 1 1
Chlamydia trachomatis transketolase 0.0053 0.5529 0.5529
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0053 0.5529 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.5529 0.5529
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0053 0.5529 0.5529
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.3213 0.3213
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0053 0.5529 0.5529
Echinococcus multilocularis transketolase 0.0053 0.5529 0.5529
Loa Loa (eye worm) hypothetical protein 0.0076 1 1
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.5529 0.5529
Echinococcus granulosus transketolase 0.0053 0.5529 0.5529
Mycobacterium ulcerans transketolase 0.0053 0.5529 1
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0076 1 1
Schistosoma mansoni transketolase 0.0053 0.5529 0.5529
Trypanosoma cruzi transketolase, putative 0.0053 0.5529 0.5529
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0053 0.5529 1
Onchocerca volvulus 0.0058 0.6443 0.5
Plasmodium falciparum pyruvate dehydrogenase E1 component subunit beta 0.0076 1 1
Chlamydia trachomatis pyruvate dehydrogenase subunit beta 0.0076 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.3213 0.3213
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6929 0.6929
Trypanosoma cruzi transketolase, putative 0.0053 0.5529 0.5529
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.5529 0.5529
Entamoeba histolytica transketolase, putative 0.0053 0.5529 0.5
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0053 0.5529 0.5
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0053 0.5529 0.5529
Plasmodium falciparum 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0053 0.5529 0.5529
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0053 0.5529 0.5529
Schistosoma mansoni transketolase 0.0053 0.5529 0.5529
Echinococcus multilocularis pyruvate dehydrogenase 0.0076 1 1
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0053 0.5529 0.5
Trypanosoma brucei transketolase, putative 0.0053 0.5529 0.5529
Echinococcus multilocularis transketolase 0.0053 0.5529 0.5529
Mycobacterium ulcerans pyruvate dehydrogenase E1 component subunit PdhB 0.0053 0.5529 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3213 0.3213
Toxoplasma gondii transketolase 0.0053 0.5529 0.5529
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0076 1 1
Trypanosoma brucei chrX additional, unordered contigs 0.0053 0.5529 0.5529
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB 0.0053 0.5529 0.5
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0053 0.5529 1
Entamoeba histolytica transketolase, putative 0.0053 0.5529 0.5
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.5529 0.5529
Wolbachia endosymbiont of Brugia malayi transketolase 0.0053 0.5529 0.5529
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0076 1 1
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0076 1 1
Plasmodium vivax 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0053 0.5529 0.5529
Echinococcus granulosus pyruvate dehydrogenase 0.0076 1 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0053 0.5529 0.5529
Loa Loa (eye worm) hypothetical protein 0.0076 1 1
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.5529 0.5529
Entamoeba histolytica transketolase, putative 0.0053 0.5529 0.5
Chlamydia trachomatis oxoisovalerate dehydrogenase subunits alpha/beta 0.0059 0.6787 0.6787

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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