Detailed information for compound 1502055

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.853 | Formula: C22H20ClF3N2O4
  • H donors: 1 H acceptors: 2 LogP: 3.69 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)NCc1ccco1)c1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C22H20ClF3N2O4/c1-31-20(29)19-15(12-4-6-17(23)16(9-12)22(24,25)26)10-13-5-7-18(19)28(13)21(30)27-11-14-3-2-8-32-14/h2-4,6,8-9,13,18H,5,7,10-11H2,1H3,(H,27,30)/t13-,18+/m0/s1
  • InChiKey: SHMOJSMSTLYURE-SCLBCKFNSA-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
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 0.0041 0.1767 0.1767
Trichomonas vaginalis transketolase, putative 0.0053 0.2736 0.5
Entamoeba histolytica transketolase, putative 0.0053 0.2736 0.5
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0053 0.2736 0.5
Loa Loa (eye worm) pyruvate dehydrogenase 0.0023 0.0317 0.0317
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0053 0.2736 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0053 0.2736 1
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0076 0.4575 1
Wolbachia endosymbiont of Brugia malayi pyruvate dehydrogenase subunit beta 0.0076 0.4575 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3289 0.3289
Echinococcus granulosus pyruvate dehydrogenase 0.0076 0.4575 1
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0053 0.2736 0.2736
Trypanosoma brucei transketolase, putative 0.0053 0.2736 0.5531
Brugia malayi transketolase 0.0053 0.2736 0.2736
Mycobacterium ulcerans pyruvate dehydrogenase E1 component subunit PdhB 0.0053 0.2736 1
Mycobacterium ulcerans transketolase 0.0053 0.2736 1
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.2736 0.5531
Entamoeba histolytica transketolase, putative 0.0053 0.2736 0.5
Schistosoma mansoni 2-oxoglutarate dehydrogenase 0.0025 0.046 0.1005
Echinococcus multilocularis pyruvate dehydrogenase 0.0076 0.4575 1
Loa Loa (eye worm) 2-oxoglutarate dehydrogenase E1 component 0.0025 0.046 0.046
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0053 0.2736 0.2736
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.2736 0.5531
Schistosoma mansoni transketolase 0.0053 0.2736 0.598
Echinococcus granulosus 2 oxoglutarate dehydrogenase 0.0025 0.046 0.1005
Toxoplasma gondii transketolase 0.0053 0.2736 0.5531
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0053 0.2736 0.5531
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0076 0.4575 1
Trypanosoma cruzi transketolase, putative 0.0053 0.2736 0.5531
Chlamydia trachomatis transketolase 0.0053 0.2736 0.5531
Schistosoma mansoni transketolase 0.0053 0.2736 0.598
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0053 0.2736 1
Chlamydia trachomatis oxoisovalerate dehydrogenase subunits alpha/beta 0.006 0.3253 0.6789
Loa Loa (eye worm) hypothetical protein 0.0076 0.4575 0.4575
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB 0.0053 0.2736 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1767 0.1767
Echinococcus granulosus transketolase 0.0053 0.2736 0.598
Loa Loa (eye worm) hypothetical protein 0.0076 0.4575 0.4575
Trypanosoma brucei chrX additional, unordered contigs 0.0053 0.2736 0.5531
Brugia malayi 2-oxoglutarate dehydrogenase E1 component, mitochondrial precursor 0.0025 0.046 0.046
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.2736 0.5531
Loa Loa (eye worm) hypothetical protein 0.006 0.3289 0.3289
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, mitochondrial 0.0076 0.4575 0.4575
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0053 0.2736 0.5531
Leishmania major transketolase 0.0053 0.2736 0.5531
Wolbachia endosymbiont of Brugia malayi transketolase 0.0053 0.2736 0.5531
Echinococcus multilocularis transketolase 0.0053 0.2736 0.598
Echinococcus multilocularis 2 oxoglutarate dehydrogenase 0.0025 0.046 0.1005
Trypanosoma cruzi transketolase, putative 0.0053 0.2736 0.5531
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0076 0.4575 1
Schistosoma mansoni pyruvate dehydrogenase (lipoamide) 0.0076 0.4575 1
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0076 0.4575 1
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0076 0.4575 0.4575
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.2736 0.5531
Echinococcus granulosus transketolase 0.0053 0.2736 0.598
Onchocerca volvulus 0.0058 0.311 0.5
Plasmodium falciparum pyruvate dehydrogenase E1 component subunit beta 0.0076 0.4575 1
Schistosoma mansoni hypothetical protein 0.0041 0.1767 0.3862
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0053 0.2736 0.5531
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0053 0.2736 0.5
Entamoeba histolytica transketolase, putative 0.0053 0.2736 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3289 0.3289
Plasmodium vivax pyruvate dehydrogenase E1 component subunit beta, putative 0.0076 0.4575 1
Echinococcus multilocularis transketolase 0.0053 0.2736 0.598
Loa Loa (eye worm) hypothetical protein 0.0053 0.2736 0.2736
Plasmodium vivax 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0053 0.2736 0.5531
Chlamydia trachomatis pyruvate dehydrogenase subunit beta 0.0076 0.4575 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3289 0.3289
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0076 0.4575 1
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0053 0.2736 0.5531
Entamoeba histolytica transketolase, chloroplast, putative 0.0053 0.2736 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0053 0.2736 0.5531
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0053 0.2736 1
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0053 0.2736 0.5531
Plasmodium falciparum 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0053 0.2736 0.5531

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 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) 8.2753 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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