Detailed information for compound 1963820

Basic information

Technical information
  • TDR Targets ID: 1963820
  • Name: 6,6-dimethyl-3-[(2-methylthieno[2,3-e]pyrimid in-4-yl)amino]-N-[(1S,2R)-2-phenylcyclopropyl ]-1,4-dihydropyrrolo[4,3-d]pyrazole-5-carboxa mide
  • MW: 459.567 | Formula: C24H25N7OS
  • H donors: 3 H acceptors: 4 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1Cc2c(C1(C)C)n[nH]c2Nc1nc(C)nc2c1scc2)N[C@H]1C[C@@H]1c1ccccc1
  • InChi: 1S/C24H25N7OS/c1-13-25-17-9-10-33-19(17)22(26-13)28-21-16-12-31(24(2,3)20(16)29-30-21)23(32)27-18-11-15(18)14-7-5-4-6-8-14/h4-10,15,18H,11-12H2,1-3H3,(H,27,32)(H2,25,26,28,29,30)/t15-,18+/m1/s1
  • InChiKey: DAIDEVNNUBHVBO-QAPCUYQASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6,6-dimethyl-3-[(2-methyl-4-thieno[2,3-e]pyrimidinyl)amino]-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[4,3-d]pyrazole-5-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens p21 protein (Cdc42/Rac)-activated kinase 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi serine/threonine-protein kinase PAK 7 Get druggable targets OG5_131977 All targets in OG5_131977
Echinococcus multilocularis serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Loa Loa (eye worm) STE/STE20/PAKB protein kinase Get druggable targets OG5_131977 All targets in OG5_131977
Echinococcus granulosus serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0221 1 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0019 0.0018 0.002
Schistosoma mansoni protein kinase 0.0019 0.0018 1
Entamoeba histolytica protein kinase, putative 0.0019 0.0018 1
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0202 0.9067 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0019 0.0018 0.002
Entamoeba histolytica protein kinase, putative 0.0019 0.0018 1
Entamoeba histolytica protein kinase, putative 0.0019 0.0018 1
Trichomonas vaginalis STE family protein kinase 0.0019 0.0018 1
Schistosoma mansoni protein kinase 0.0019 0.0018 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0019 0.0018 0.002
Echinococcus multilocularis PAK box P21 Rho binding 0.0019 0.0018 0.002
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0019 0.0018 0.002
Entamoeba histolytica p21-activated kinase 0.0019 0.0018 1
Schistosoma mansoni protein kinase 0.0019 0.0018 1
Giardia lamblia Kinase, STE STE20 0.0019 0.0018 0.5
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0019 0.0018 0.002
Trichomonas vaginalis STE family protein kinase 0.0019 0.0018 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0019 0.0018 0.002
Trichomonas vaginalis STE family protein kinase 0.0019 0.0018 1
Entamoeba histolytica protein kinase, putative 0.0019 0.0018 1
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0202 0.9067 1
Trichomonas vaginalis STE family protein kinase 0.0019 0.0018 1
Trichomonas vaginalis STE family protein kinase 0.0019 0.0018 1
Brugia malayi Protein kinase domain 0.0019 0.0018 0.0018

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 147 nM BindingDB_Patents: Enzymatic Assay. The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM). ChEMBL. No reference
Ki (binding) = 24 nM BindingDB_Patents: Enzymatic Assay. The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM). 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.

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