Detailed information for compound 368599

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.411 | Formula: C21H23Cl2N5OS
  • H donors: 2 H acceptors: 3 LogP: 4.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nccc(n1)c1ccc(s1)C(=O)N[C@@H](Cc1ccc(cc1Cl)Cl)CN(C)C
  • InChi: 1S/C21H23Cl2N5OS/c1-24-21-25-9-8-17(27-21)18-6-7-19(30-18)20(29)26-15(12-28(2)3)10-13-4-5-14(22)11-16(13)23/h4-9,11,15H,10,12H2,1-3H3,(H,26,29)(H,24,25,27)/t15-/m0/s1
  • InChiKey: MEXFHCBCJNTBDV-HNNXBMFYSA-N  


Substructure search Similarity search

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 v-akt murine thymoma viral oncogene homolog 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium falciparum RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi Protein kinase B Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi p70 ribosomal S6 kinase beta Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
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
Brugia malayi histone deacetylase 1 (HD1) 0.0041 0.0756 0.0703
Loa Loa (eye worm) matrixin family protein 0.0157 0.6253 1
Entamoeba histolytica protein kinase, putative 0.004 0.0715 0.9458
Loa Loa (eye worm) histone deacetylase 1 0.0041 0.0756 0.0703
Trichomonas vaginalis histone deacetylase, putative 0.0041 0.0756 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0032 0.0341 0.0341
Brugia malayi Matrixin family protein 0.0065 0.1891 0.2623
Echinococcus granulosus histone deacetylase 0.0093 0.3234 0.3234
Echinococcus multilocularis histone deacetylase 6 0.0093 0.3234 0.3234
Plasmodium vivax histone deacetylase 2, putative 0.0093 0.3234 1
Trichomonas vaginalis histone deacetylase, putative 0.0041 0.0756 1
Entamoeba histolytica protein kinase, putative 0.004 0.0715 0.9458
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0065 0.1891 0.5692
Brugia malayi Protein kinase domain containing protein 0.004 0.0715 0.0633
Echinococcus multilocularis rac serine:threonine kinase 0.0028 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0082 0.268 0.3956
Echinococcus granulosus histone deacetylase 6 0.0093 0.3234 0.3234
Echinococcus multilocularis histone deacetylase 7 0.0093 0.3234 0.3234
Trichomonas vaginalis histone deacetylase, putative 0.0041 0.0756 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0819 0.081
Echinococcus granulosus histone deacetylase 6 0.0093 0.3234 0.3234
Trypanosoma brucei histone deacetylase 4 0.0093 0.3234 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0042 0.0819 0.2253
Brugia malayi Histone deacetylase 1 0.0041 0.0756 0.0703
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0042 0.0819 0.2253
Trypanosoma cruzi histone deacetylase 1, putative 0.0041 0.0756 0.2338
Trypanosoma cruzi histone deacetylase, putative 0.0093 0.3234 1
Onchocerca volvulus Matrilysin homolog 0.0065 0.1891 0.2927
Onchocerca volvulus Deterin homolog 0.0042 0.0819 0.0904
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0028 0.0117 0.0363
Trichomonas vaginalis histone deacetylase, putative 0.0041 0.0756 1
Toxoplasma gondii histone deacetylase HDAC1 0.0093 0.3234 1
Loa Loa (eye worm) histone deacetylase 0.0093 0.3234 0.4893
Loa Loa (eye worm) histone deacetylase 3 0.0041 0.0756 0.0703
Plasmodium vivax histone deacetylase, putative 0.0093 0.3234 1
Plasmodium falciparum histone deacetylase 2 0.0093 0.3234 1
Brugia malayi Hemopexin family protein 0.0092 0.3177 0.4797
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0038 0.0598 0.0435
Mycobacterium leprae PROBABLE HYDROLASE 0.0079 0.2562 0.5
Brugia malayi Matrixin family protein 0.0157 0.6253 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0042 0.0819 0.0819
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0044 0.0902 0.2519
Brugia malayi Histone deacetylase family protein 0.0093 0.3234 0.4893
Brugia malayi histone deacetylase 3 (HD3) 0.0041 0.0756 0.0703
Echinococcus multilocularis histone deacetylase 6 0.0093 0.3234 0.3234
Leishmania major histone deacetylase, putative 0.0093 0.3234 1
Schistosoma mansoni hypothetical protein 0.0032 0.0341 0.0717
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0041 0.0756 1
Brugia malayi Histone deacetylase family protein 0.0093 0.3234 0.4893
Schistosoma mansoni histone deacetylase hda2 0.0093 0.3234 1
Echinococcus multilocularis histone deacetylase 3 0.0041 0.0756 0.0756
Loa Loa (eye worm) histone deacetylase 7A 0.0093 0.3234 0.4893
Loa Loa (eye worm) matrix metalloproteinase 0.0065 0.1891 0.2623
Trichomonas vaginalis histone deacetylase, putative 0.0041 0.0756 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0079 0.2562 0.3757
Onchocerca volvulus 0.0092 0.3177 0.5354
Entamoeba histolytica protein kinase, putative 0.0038 0.0598 0.7907
Mycobacterium ulcerans hydrolase 0.0079 0.2562 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.0819 0.2253
Echinococcus granulosus caspase 2 0.0032 0.0341 0.0341
Echinococcus multilocularis histone deacetylase 6 0.0093 0.3234 0.3234
Trypanosoma cruzi histone deacetylase, putative 0.0093 0.3234 1
Onchocerca volvulus Matrilysin homolog 0.0144 0.5638 1
Echinococcus granulosus histone deacetylase 6 0.0093 0.3234 0.3234
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0042 0.0819 0.081
Loa Loa (eye worm) hypothetical protein 0.0041 0.0756 0.0703
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0079 0.2562 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0041 0.0756 0.2338
Loa Loa (eye worm) hypothetical protein 0.0065 0.1891 0.2623
Schistosoma mansoni histone deacetylase 4 5 0.0093 0.3234 1
Echinococcus granulosus histone deacetylase 1 0.0041 0.0756 0.0756
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0041 0.0756 1
Toxoplasma gondii histone deacetylase HDAC2 0.0041 0.0756 0.06
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0042 0.0819 0.081
Onchocerca volvulus 0.0065 0.1891 0.2927
Echinococcus granulosus apoptotic protease activating factor 1 0.0032 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0042 0.0819 0.081
Schistosoma mansoni hypothetical protein 0.0092 0.3177 0.9818
Trypanosoma brucei histone deacetylase 1 0.0041 0.0756 0.0163
Trypanosoma brucei histone deacetylase 3 0.0093 0.3234 1
Echinococcus multilocularis histone deacetylase 0.0093 0.3234 0.3234
Toxoplasma gondii histone deacetylase HDAC3 0.0041 0.0756 0.06
Entamoeba histolytica histone deacetylase, putative 0.0041 0.0756 1
Brugia malayi Matrixin family protein 0.0065 0.1891 0.2623
Brugia malayi p70 ribosomal S6 kinase beta 0.0038 0.0598 0.0435
Schistosoma mansoni histone deacetylase 0.0041 0.0756 0.205
Echinococcus granulosus serine/threonine protein kinase 0.0028 0.0117 0.0117
Echinococcus multilocularis caspase 2 0.0032 0.0341 0.0341
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0042 0.0819 0.0819
Onchocerca volvulus 0.0042 0.0819 0.0904
Giardia lamblia Histone deacetylase 0.0041 0.0756 1
Trypanosoma brucei histone deacetylase, putative 0.0093 0.3234 1
Brugia malayi Matrixin family protein 0.0065 0.1891 0.2623
Loa Loa (eye worm) hypothetical protein 0.0082 0.268 0.3956
Echinococcus multilocularis inhibitor of apoptosis protein 0.0042 0.0819 0.0819
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0117 0.1552
Plasmodium vivax histone deacetylase 1, putative 0.0041 0.0756 0.2338
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0041 0.0756 1
Schistosoma mansoni caspase-7 (C14 family) 0.0032 0.0341 0.0717
Schistosoma mansoni histone deacetylase 4 5 0.0093 0.3234 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.1891 0.2623
Leishmania major histone deacetylase, putative 0.0093 0.3234 1
Echinococcus granulosus histone deacetylase 7 0.0093 0.3234 0.3234
Schistosoma mansoni histone deacetylase 0.0041 0.0756 0.205
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0117 0.1552
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0236 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.1891 0.2623
Loa Loa (eye worm) AGC/AKT protein kinase 0.004 0.0715 0.0633
Plasmodium falciparum histone deacetylase, putative 0.0093 0.3234 1
Echinococcus multilocularis histone deacetylase 1 0.0041 0.0756 0.0756
Plasmodium falciparum histone deacetylase 1 0.0041 0.0756 0.2338
Trichomonas vaginalis histone deacetylase, putative 0.0041 0.0756 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0144 0.5638 1
Echinococcus granulosus histone deacetylase 3 0.0041 0.0756 0.0756
Loa Loa (eye worm) hypothetical protein 0.0079 0.2562 0.3757
Loa Loa (eye worm) matrixin family protein 0.0144 0.5638 0.896
Brugia malayi Matrixin family protein 0.0065 0.1891 0.2623
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0042 0.0819 0.0819
Trypanosoma cruzi Protein kinase B 0.0028 0.0117 0.0363
Trypanosoma cruzi histone deacetylase, putative 0.0093 0.3234 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibition of AKT3 in presence of 0.2 uM ATP ChEMBL. 16765046
IC50 (binding) = 11 nM Inhibition of AKT3 in presence of 0.2 uM ATP ChEMBL. 16765046

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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