Detailed information for compound 1480883

Basic information

Technical information
  • TDR Targets ID: 1480883
  • Name: (2-amino-4,5-dimethoxyphenyl)-(6,7-dimethoxyi soquinolin-1-yl)methanol
  • MW: 370.399 | Formula: C20H22N2O5
  • H donors: 2 H acceptors: 2 LogP: 2.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(N)c(cc1OC)C(c1nccc2c1cc(OC)c(c2)OC)O
  • InChi: 1S/C20H22N2O5/c1-24-15-7-11-5-6-22-19(12(11)8-16(15)25-2)20(23)13-9-17(26-3)18(27-4)10-14(13)21/h5-10,20,23H,21H2,1-4H3
  • InChiKey: QKBFGCBOUJORPE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-amino-4,5-dimethoxy-phenyl)-(6,7-dimethoxy-1-isoquinolyl)methanol
  • (2-amino-4,5-dimethoxyphenyl)-(6,7-dimethoxy-1-isoquinolyl)methanol
  • (2-amino-4,5-dimethoxy-phenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanol
  • BAS 13090768
  • MLS001208760
  • SMR000525071
  • (2-Amino-4,5-dimethoxy-phenyl)-(6,7-dimethoxy-isoquinolin-1-yl)-methanol
  • A3908/0166213

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0153 0.6442 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0064 0.0241 0.0374
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0144 0.5812 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0153 0.6442 0.5
Loa Loa (eye worm) GMP reductase 0.0064 0.0241 0.0374
Leishmania major inosine-5-monophosphate dehydrogenase 0.0153 0.6442 0.5
Trypanosoma cruzi GMP reductase 0.0153 0.6442 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0153 0.6442 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0144 0.5812 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0064 0.0241 0.0374
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0153 0.6442 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0153 0.6442 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Leishmania major guanosine monophosphate reductase 0.0153 0.6442 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.008 0.1403 0.0954
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0153 0.6442 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0153 0.6442 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0153 0.6442 0.5
Trypanosoma brucei GMP reductase 0.0153 0.6442 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Toxoplasma gondii IMP dehydrogenas 0.0153 0.6442 0.5
Trypanosoma cruzi GMP reductase 0.0153 0.6442 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0153 0.6442 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0144 0.5812 0.8869
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0153 0.6442 0.5
Onchocerca volvulus Putative GMP reductase 0.0064 0.0241 0.5
Brugia malayi GMP reductase 0.0064 0.0241 0.0374

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) 12.9953 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 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
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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