Detailed information for compound 1494077

Basic information

Technical information
  • TDR Targets ID: 1494077
  • Name: 6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyp henyl)ethyl]pyrimidin-4-amine
  • MW: 386.446 | Formula: C23H22N4O2
  • H donors: 1 H acceptors: 3 LogP: 4.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1nc(NCCc2ccc(cc2)OC)cc(n1)c1cccc2c1ccnc2
  • InChi: 1S/C23H22N4O2/c1-28-18-8-6-16(7-9-18)10-13-25-22-14-21(26-23(27-22)29-2)20-5-3-4-17-15-24-12-11-19(17)20/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,25,26,27)
  • InChiKey: XPYMCUZYEYRYHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(5-isoquinolyl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
  • 6-(5-isoquinolyl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-4-pyrimidinamine
  • [6-(5-isoquinolyl)-2-methoxy-pyrimidin-4-yl]-[2-(4-methoxyphenyl)ethyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin D2 receptor (DP) Starlite/ChEMBL 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
Echinococcus multilocularis rhodopsin orphan GPCR prostaglandin D2 receptor (DP) 359 aa 312 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans hypothetical protein 0.011 0.1769 0.1769
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.011 0.1769 0.5
Mycobacterium ulcerans hypothetical protein 0.0341 1 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0195 0.4798 0.4798
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0341 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.011 0.1769 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.011 0.1769 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0195 0.4798 0.5
Mycobacterium ulcerans acetolactate synthase 0.0195 0.4798 0.4798
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0341 1 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0341 1 1
Echinococcus multilocularis geminin 0.0164 0.3697 0.5
Echinococcus granulosus geminin 0.0164 0.3697 0.5
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0195 0.4798 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0195 0.4798 0.5
Schistosoma mansoni acetolactate synthase 0.0291 0.8231 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0195 0.4798 0.4798
Loa Loa (eye worm) ILVBL protein 0.0206 0.5202 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0341 1 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0341 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.011 0.1769 0.5
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0341 1 1
Schistosoma mansoni acetolactate synthase 0.0291 0.8231 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.19 Antagonist activity at prostaglandin D2 receptor in human LS174T cells assessed as inhibition of PGD2-induced cAMP accumulation after 15 mins by scintillation proximity assay ChEMBL. 21147533

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

1 literature reference was collected for this gene.

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