Detailed information for compound 430999

Basic information

Technical information
  • TDR Targets ID: 430999
  • Name: [(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]- 1H-indol-5-yl]urea
  • MW: 282.297 | Formula: C15H14N4O2
  • H donors: 4 H acceptors: 2 LogP: 0.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)Nc1ccc2c(c1)/C(=C(/c1ccc[nH]1)\C)/C(=O)N2
  • InChi: 1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
  • InChiKey: DFURSNCTQGJRRX-JYRVWZFOSA-N  

Network

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Synonyms

  • [(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]indolin-5-yl]urea
  • [(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-5-indolinyl]urea
  • 1-[(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-1H-indol-5-yl]urea
  • [(3Z)-2-keto-3-[1-(1H-pyrrol-2-yl)ethylidene]indolin-5-yl]urea
  • BX 517

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL References
Homo sapiens 3-phosphoinositide dependent protein kinase 1 Starlite/ChEMBL References
Homo sapiens v-akt murine thymoma viral oncogene homolog 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein 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 multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 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/PDK1 protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Candida albicans similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade Get druggable targets OG5_128785 All targets in OG5_128785
Schistosoma mansoni serine/threonine-protein kinase 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
Entamoeba histolytica PH domain containing 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
Schistosoma japonicum ko:K06276 3-phosphoinositide dependent protein kinase-1, putative Get druggable targets OG5_128785 All targets in OG5_128785
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative 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
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC 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
Trichomonas vaginalis AGC family 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_128785 All targets in OG5_128785
Schistosoma mansoni serine/threonine-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
Plasmodium berghei rac-beta serine/threonine protein kinase, putative 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
Plasmodium falciparum RAC-beta 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
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, 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
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 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
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
Candida albicans 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
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128785 All targets in OG5_128785
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related 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
Trichomonas vaginalis AGC family protein kinase 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 phosphoinositide-dependent protein kinase I Get druggable targets OG5_128785 All targets in OG5_128785
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 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
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 Get druggable targets OG5_128785 All targets in OG5_128785
Candida albicans similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade Get druggable targets OG5_128785 All targets in OG5_128785
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 Get druggable targets OG5_128785 All targets in OG5_128785
Trypanosoma brucei rac serine-threonine kinase, putative 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
Loa Loa (eye worm) AGC/PDK1 protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Echinococcus granulosus Glutaredoxin protein 5 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
Trichomonas vaginalis AGC family protein kinase 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
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 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
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_128785 All targets in OG5_128785
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 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

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
Echinococcus multilocularis nervana 2 0.0058 0.4605 0.8803
Entamoeba histolytica protein kinase, putative 0.0091 1 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0059 0.4802 0.9195
Entamoeba histolytica protein kinase, putative 0.0091 1 1
Trichomonas vaginalis AGC family protein kinase 0.0031 0.0196 0.0196
Echinococcus granulosus serine/threonine protein kinase 0.0061 0.5205 1
Entamoeba histolytica protein kinase, putative 0.0059 0.4884 0.4782
Trichomonas vaginalis AGC family protein kinase 0.0091 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0061 0.5205 1
Trichomonas vaginalis AGC family protein kinase 0.0091 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0058 0.4605 0.8803
Trichomonas vaginalis AGC family protein kinase 0.0091 1 1
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0059 0.4884 0.936
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0059 0.4802 0.5
Brugia malayi Protein kinase domain containing protein 0.0059 0.4884 0.4782
Trichomonas vaginalis AGC family protein kinase 0.0033 0.06 0.06
Trichomonas vaginalis AGC family protein kinase 0.0091 1 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0091 1 1
Trypanosoma cruzi Protein kinase B 0.0061 0.5205 1
Entamoeba histolytica protein kinase, putative 0.0088 0.9597 0.9589
Trichomonas vaginalis AGC family protein kinase 0.0059 0.4884 0.4884
Trichomonas vaginalis AGC family protein kinase 0.0031 0.0196 0.0196
Trichomonas vaginalis AGC family protein kinase 0.0059 0.4884 0.4884
Brugia malayi p70 ribosomal S6 kinase beta 0.0088 0.9597 0.9589
Giardia lamblia Kinase, AGC PKA 0.0059 0.4802 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0061 0.5205 0.5109
Trichomonas vaginalis AGC family protein kinase 0.0059 0.4884 0.4884
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0088 0.9597 0.9589
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0061 0.5205 1
Brugia malayi phosphoinositide-dependent protein kinase I 0.0059 0.4884 0.4782
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0059 0.4884 0.4782
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0059 0.4884 0.936
Echinococcus granulosus nervana 2 0.0058 0.4605 0.8803
Entamoeba histolytica protein kinase 2, putative 0.0059 0.4802 0.4697
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0059 0.4884 0.4782
Echinococcus granulosus Glutaredoxin protein 5 0.0058 0.4605 0.8803
Trichomonas vaginalis AGC family protein kinase 0.0091 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0061 0.5205 1
Toxoplasma gondii AGC kinase 0.0088 0.9597 0.5
Trichomonas vaginalis AGC family protein kinase 0.0031 0.0196 0.0196
Trichomonas vaginalis AGC family protein kinase 0.0091 1 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0058 0.4605 0.8803
Entamoeba histolytica PH domain containing protein kinase, putative 0.0061 0.5205 0.5109
Echinococcus granulosus serine threonine protein kinase nrc 0.0059 0.4802 0.9195
Trypanosoma brucei rac serine-threonine kinase, putative 0.0091 1 0.5
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0059 0.4802 0.5
Echinococcus granulosus nervana 2 0.0058 0.4605 0.8803
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.4884 0.936
Echinococcus multilocularis nervana 2 0.0058 0.4605 0.8803
Echinococcus multilocularis rac serine:threonine kinase 0.0061 0.5205 1
Trichomonas vaginalis AGC family protein kinase 0.0091 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0058 0.4605 0.8803
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0059 0.4802 0.9195

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 30.8 ml/min.kg Clearance in rat at 5 mg/kg, iv ChEMBL. 17544272
CL (ADMET) = 31 ml/min.kg Clearance in rat at 2 mg/kg, iv ChEMBL. 17531483
F (ADMET) < 1 % Oral bioavailability in rat at 10 mg/kg ChEMBL. 17531483
IC50 (binding) = 5 nM Inhibition of AKT2 ChEMBL. 17544272
IC50 (binding) = 5 nM Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay ChEMBL. 17531483
IC50 (binding) = 5 nM Inhibition of AKT2 ChEMBL. 17544272
IC50 (binding) = 5 nM Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay ChEMBL. 17531483
IC50 (binding) = 6 nM Inhibition of PDK1 ChEMBL. 17531483
IC50 (binding) = 6 nM Inhibition of PDK1 ChEMBL. 17531483
IC50 (binding) = 6 nM Inhibition of PDK1 (unknown origin) ChEMBL. 23448267
IC50 (binding) = 100 nM Inhibition of Akt phosphorylation in PC3 cells ChEMBL. 17531483
IC50 (binding) = 100 nM Inhibition of Akt phosphorylation in PC3 cells ChEMBL. 17531483
IC50 (binding) = 1600 nM Inhibition of PKA ChEMBL. 17531483
IC50 (functional) = 0.1 uM Inhibition of AKT phosphorylation in PC3 cells ChEMBL. 17544272
IC50 (functional) = 0.1 uM Inhibition of AKT phosphorylation in PC3 cells ChEMBL. 17544272
Selectivity ratio (binding) = 320 Selectivity for PDK1 over PKA ChEMBL. 17531483
Solubility = 2 mg/L Solubility in PBS ChEMBL. 17544272
Solubility = 2 mg/L Solubility in phosphate buffered saline ChEMBL. 17531483
Stabilty (ADMET) = 27 % Stability in human liver microsomes after 1 hr ChEMBL. 17544272
t1/2 (ADMET) = 0.4 hr Half life in rat at 5 mg/kg, iv ChEMBL. 17544272
t1/2 (ADMET) = 24 min Half life in rat at 2 mg/kg, iv ChEMBL. 17531483
Vss (ADMET) = 0.9 L/Kg Volume of disribution at steady state in rat 5 mg/kg, iv ChEMBL. 17544272

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

3 literature references were collected for this gene.

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