Detailed information for compound 1574227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.428 | Formula: C24H21NO3
  • H donors: 1 H acceptors: 1 LogP: 5.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C)c1ccc(c2c1cco2)C(=O)NCc1ccccc1
  • InChi: 1S/C24H21NO3/c1-16-14-18(27-2)8-9-19(16)20-10-11-22(23-21(20)12-13-28-23)24(26)25-15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,25,26)
  • InChiKey: RNOSYQNFQIKJLP-UHFFFAOYSA-N  

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 isocitrate dehydrogenase 1 (NADP+), soluble 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
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057

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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni ankyrin 23/unc44 0.0054 0.0182 0.0288
Brugia malayi Matrixin family protein 0.0203 0.2322 0.3598
Schistosoma mansoni hypothetical protein 0.0287 0.3539 0.5593
Mycobacterium leprae PROBABLE HYDROLASE 0.0247 0.2956 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0274 0.0424
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0481 0.6327 1
Schistosoma mansoni hypothetical protein 0.0054 0.0182 0.0288
Brugia malayi Matrixin family protein 0.0203 0.2322 0.3598
Loa Loa (eye worm) hypothetical protein 0.0203 0.2322 0.3598
Loa Loa (eye worm) hypothetical protein 0.0203 0.2322 0.3598
Onchocerca volvulus 0.0203 0.2322 0.3762
Loa Loa (eye worm) hypothetical protein 0.0054 0.0182 0.0282
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0082 0.0589 0.0415
Onchocerca volvulus Matrilysin homolog 0.0203 0.2322 0.3762
Loa Loa (eye worm) hypothetical protein 0.0054 0.0182 0.0282
Brugia malayi Hemopexin family protein 0.0287 0.3539 0.5485
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0054 0.0182 0.0288
Brugia malayi Immunoglobulin I-set domain containing protein 0.0054 0.0182 0.0282
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0274 0.0424
Brugia malayi Protein kinase domain containing protein 0.0054 0.0182 0.0282
Brugia malayi Matrixin family protein 0.0203 0.2322 0.3598
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1481 0.2295
Loa Loa (eye worm) matrixin family protein 0.049 0.6452 1
Brugia malayi Matrixin family protein 0.0203 0.2322 0.3598
Loa Loa (eye worm) hypothetical protein 0.0247 0.2956 0.4582
Brugia malayi Matrixin family protein 0.049 0.6452 1
Loa Loa (eye worm) matrix metalloproteinase 0.0203 0.2322 0.3598
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0247 0.2956 0.5
Brugia malayi Death domain containing protein 0.0054 0.0182 0.0282
Onchocerca volvulus Matrix metalloproteinase homolog 0.045 0.587 1
Schistosoma mansoni netrin receptor unc5 0.0054 0.0182 0.0288
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0082 0.0589 0.0415
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0082 0.0589 0.0415
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0274 0.0424
Mycobacterium ulcerans hydrolase 0.0247 0.2956 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.1481 0.2295
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0054 0.0182 0.0282
Brugia malayi Uncoordinated protein 44 0.0054 0.0182 0.0282
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1481 0.2295
Onchocerca volvulus Matrilysin homolog 0.045 0.587 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.2322 0.3598
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0247 0.2956 0.4582
Echinococcus granulosus TNFR CD27 30 40 95 cysteine rich region 0.0082 0.0589 0.0415
Onchocerca volvulus 0.0287 0.3539 0.5902
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0737 1 1
Loa Loa (eye worm) matrixin family protein 0.045 0.587 0.9097
Loa Loa (eye worm) hypothetical protein 0.006 0.0274 0.0424
Schistosoma mansoni tumor necrosis factor receptor related 0.0082 0.0589 0.0931
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0203 0.2322 0.3669

Activities

Activity type Activity value Assay description Source 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 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) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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