Detailed information for compound 2093163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.88 | Formula: C22H20ClN5O
  • H donors: 2 H acceptors: 3 LogP: 3.25 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1C(=O)c1c[nH]c2c1cc(cn2)c1cnn(c1)C1CCNCC1
  • InChi: 1S/C22H20ClN5O/c23-20-4-2-1-3-17(20)21(29)19-12-26-22-18(19)9-14(10-25-22)15-11-27-28(13-15)16-5-7-24-8-6-16/h1-4,9-13,16,24H,5-8H2,(H,25,26)
  • InChiKey: UIBDEIGYCMBVOR-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 p21 protein (Cdc42/Rac)-activated kinase 4 Starlite/ChEMBL No references
Homo sapiens p21 protein (Cdc42/Rac)-activated kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans serine-threonine kinase Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum ko:K04409 p21-activated kinase 1, putative Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum IPR000095,PAK-box/P21-Rho-binding;IPR011026,Wiscott-Aldrich syndrome, C-terminal,domain-containing Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase PAK 3, putative Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Giardia lamblia Kinase, STE STE20 Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127124 All targets in OG5_127124
Entamoeba histolytica p21-activated kinase Get druggable targets OG5_127124 All targets in OG5_127124
Trypanosoma cruzi p21-activated kinase 3, putative Get druggable targets OG5_127124 All targets in OG5_127124
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127124 All targets in OG5_127124
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Schistosoma japonicum Serine/threonine-protein kinase pak-1, putative Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Loa Loa (eye worm) STE/STE20/PAKB protein kinase Get druggable targets OG5_131977 All targets in OG5_131977
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase PAK 1, putative Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Candida albicans likely signal transduction kinase Get druggable targets OG5_127124 All targets in OG5_127124
Candida albicans serine-threonine kinase Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi serine/threonine-protein kinase PAK 7 Get druggable targets OG5_131977 All targets in OG5_131977
Loa Loa (eye worm) STE/STE20/PAKA protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_127124 All targets in OG5_127124
Candida albicans likely signal transduction kinase Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi Protein kinase domain Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi p21/Cdc42/Rac1-activated kinase Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus serine:threonine protein kinase PAK 1 Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase STE20, putative Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Loa Loa (eye worm) STE/STE20/PAKA protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase PAK 3, putative Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 Get druggable targets OG5_127124 All targets in OG5_127124

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
Entamoeba histolytica p21-activated kinase 0.0064 0.1325 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.1288 0.1288
Trichomonas vaginalis STE family protein kinase 0.0064 0.1325 1
Entamoeba histolytica protein kinase, putative 0.0038 0.0037 0.0277
Giardia lamblia Kinase, STE STE20 0.0064 0.1325 0.5
Trichomonas vaginalis STE family protein kinase 0.0064 0.1325 1
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.1288 0.9715
Brugia malayi Protein kinase domain 0.0064 0.1325 0.1325
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0202 0.8137 1
Trichomonas vaginalis STE family protein kinase 0.0064 0.1325 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.1325 0.1628
Echinococcus multilocularis PAK box P21 Rho binding 0.0038 0.0037 0.0045
Trichomonas vaginalis STE family protein kinase 0.0064 0.1325 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.1325 0.1628
Entamoeba histolytica protein kinase, putative 0.0064 0.1325 1
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0202 0.8137 1
Schistosoma mansoni protein kinase 0.0038 0.0037 0.0277
Schistosoma mansoni protein kinase 0.0064 0.1325 1
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.024 1 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.1325 0.1628
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0064 0.1325 0.1628
Entamoeba histolytica protein kinase, putative 0.0038 0.0037 0.0277
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.1325 0.1628
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0064 0.1325 0.1628
Schistosoma mansoni protein kinase 0.0064 0.1325 1
Entamoeba histolytica protein kinase, putative 0.0038 0.0037 0.0277

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 11 % Protein binding in human plasma assessed as unbound fraction ChEMBL. No reference
IC50 (binding) = 0.018 uM Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay ChEMBL. No reference
IC50 (binding) = 0.55 uM Inhibition of human PAK4 kinase domain incubated for 90 mins using fluorescent 5-FAM-Ahx-KKRNRRLSVA-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay ChEMBL. No reference
IC50 (binding) = 0.87 uM Inhibition of PAK1 (unknown origin) expressed in cryopreserved human MCF10A cells assessed as reduction in enzyme phosphorylation at Ser144 residue 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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