Detailed information for compound 331340

Basic information

Technical information
  • TDR Targets ID: 331340
  • Name: 2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4 -yl)amino]ethanol
  • MW: 330.383 | Formula: C20H18N4O
  • H donors: 3 H acceptors: 3 LogP: 3.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1
  • InChi: 1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
  • InChiKey: MPJYGQHMIFDQIN-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • DFZ
  • 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens checkpoint kinase 1 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Neospora caninum CMGC kinase, CDK family TgPK2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium knowlesi Cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Babesia bovis cell division control protein 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium yoelii cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 3 305 aa 303 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica ATP-binding cassette protein, putative 0.0095 0.0843 1
Trypanosoma brucei multidrug resistance protein E 0.0095 0.0843 1
Trypanosoma brucei p-glycoprotein 0.0095 0.0843 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0053 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0094 0.0828 0.0828
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0022 0.0022
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0203 0.2955 0.2955
Giardia lamblia ABC transporter, putative 0.0095 0.0843 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0843 0.0843
Echinococcus multilocularis multidrug resistance associated protein 4 0.0073 0.0413 0.4767
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0095 0.0843 1
Loa Loa (eye worm) multidrug resistance-associated protein 0.0073 0.0428 0.0428
Echinococcus granulosus multidrug resistance associated protein 1 0.0095 0.0843 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0095 0.0843 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0095 0.0843 0.0823
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0095 0.0843 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0095 0.0843 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0022 0.5
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0095 0.0843 0.0843
Schistosoma mansoni multidrug resistance protein 0.0095 0.0843 0.28
Echinococcus multilocularis multidrug resistance associated protein 1 0.0095 0.0843 1
Echinococcus granulosus multidrug resistance associated protein 4 0.0073 0.0413 0.4767
Leishmania major ABC-thiol transporter 0.0095 0.0843 1
Toxoplasma gondii hypothetical protein 0.0563 1 1
Schistosoma mansoni multidrug resistance protein 0.0095 0.0843 0.28
Leishmania major pentamidine resistance protein 1 0.0095 0.0843 1
Plasmodium falciparum protein kinase 5 0.0053 0.0022 0.5
Plasmodium vivax protein kinase Crk2 0.0053 0.0022 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0095 0.0843 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0095 0.0843 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0095 0.0843 1
Brugia malayi multidrug resistance related protein 1 0.0095 0.0843 0.28
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0095 0.0843 1
Giardia lamblia MRP-like ABC transporter 0.0095 0.0843 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0022 0.0022
Leishmania major p-glycoprotein e 0.0095 0.0843 1
Schistosoma mansoni multidrug resistance protein 0.0095 0.0843 0.28
Loa Loa (eye worm) hypothetical protein 0.0563 1 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0095 0.0843 1
Brugia malayi ABC transporter transmembrane region family protein 0.0095 0.0843 0.28
Brugia malayi Protein kinase domain containing protein 0.0203 0.2955 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0843 0.0843
Trypanosoma cruzi multidrug resistance protein E, putative 0.0095 0.0843 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0095 0.0843 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0094 0.0828 0.9818
Entamoeba histolytica hypothetical protein 0.0095 0.0843 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0095 0.0843 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0095 0.0843 1
Entamoeba histolytica multidrug resistance protein, putative 0.0095 0.0843 1
Trypanosoma cruzi hypothetical protein 0.0073 0.0413 0.4767
Entamoeba histolytica ATP-binding cassette protein, putative 0.0095 0.0843 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0095 0.0843 1
Schistosoma mansoni multidrug resistance protein 0.0095 0.0843 0.28
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0022 0.5
Entamoeba histolytica ABC transporter, putative 0.0095 0.0843 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0563 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.2955 1
Loa Loa (eye worm) hypothetical protein 0.0563 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0095 0.0843 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0022 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.3 uM Inhibition of serine/threonine-protein kinase Chk1 ChEMBL. 15974586
IC50 (binding) = 2.3 uM Inhibition of serine/threonine-protein kinase Chk1 ChEMBL. 15974586
IC50 (binding) = 5 uM Inhibition of cyclin-dependent kinase 1 (CDK 1) ChEMBL. 15974586
IC50 (binding) = 5 uM Inhibition of cyclin-dependent kinase 1 (CDK 1) ChEMBL. 15974586
IC50 (binding) > 200 uM Inhibittion of protein kinase A (PKA) ChEMBL. 15974586
IC50 (binding) > 200 uM Inhibittion of protein kinase A (PKA) ChEMBL. 15974586
Ki (binding) = 1.3 uM Binding affinity for checkpoint kinase 1 (Chk1) ChEMBL. 15974586
Ki (binding) = 1.3 uM Binding affinity for checkpoint kinase 1 (Chk1) ChEMBL. 15974586

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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