Detailed information for compound 1874534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.471 | Formula: C20H25N9O3
  • H donors: 3 H acceptors: 6 LogP: 1.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C1CCCCC1)Cc1c(nnn1c1nonc1N)C(=O)N/N=C/c1ccc(cc1)O
  • InChi: 1S/C20H25N9O3/c1-28(14-5-3-2-4-6-14)12-16-17(23-27-29(16)19-18(21)25-32-26-19)20(31)24-22-11-13-7-9-15(30)10-8-13/h7-11,14,30H,2-6,12H2,1H3,(H2,21,25)(H,24,31)/b22-11+
  • InChiKey: BTKCXXKARWLQSX-SSDVNMTOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0051 0.5282 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.5282 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0051 0.5282 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0051 0.5282 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Brugia malayi isocitrate dehydrogenase 0.0051 0.5282 0.5282
Echinococcus multilocularis isocitrate dehydrogenase 0.0051 0.5282 0.5
Brugia malayi Isocitrate dehydrogenase 0.0051 0.5282 0.5282
Loa Loa (eye worm) isocitrate dehydrogenase 0.0051 0.5282 0.5282
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0051 0.5282 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0051 0.5282 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0051 0.5282 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0051 0.5282 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.5282 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.5282 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.5282 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.5282 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0051 0.5282 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0051 0.5282 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0051 0.5282 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.5282 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 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) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.