Detailed information for compound 1778991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.481 | Formula: C19H31N5O4
  • H donors: 6 H acceptors: 4 LogP: 1.81 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1ccccc1)[C@H](O)C)C(C)C)C
  • InChi: 1S/C19H31N5O4/c1-11(2)15(21-17(26)12(3)20-5)18(27)22-16(13(4)25)19(28)24-23-14-9-7-6-8-10-14/h6-13,15-16,20,23,25H,1-5H3,(H,21,26)(H,22,27)(H,24,28)/t12-,13+,15-,16-/m0/s1
  • InChiKey: YOBWRFPWSISANW-XRGAULLZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 casein kinase ii subunit alpha 0.063 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0447 0.0447
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0054 0.0632 0.0293
Trichomonas vaginalis CMGC family protein kinase 0.063 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0714 0.0699
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0054 0.0632 0.0632
Loa Loa (eye worm) hypothetical protein 0.0023 0.0134 0.0134
Schistosoma mansoni voltage-gated potassium channel 0.0016 0.0016 0.0016
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.063 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0017 0.0038 0.0038
Trypanosoma cruzi cdc2-related kinase 3 0.0049 0.0553 0.0211
Brugia malayi Protein kinase domain containing protein 0.0163 0.2418 0.2418
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0173 0.2575 0.2575
Plasmodium falciparum casein kinase II beta chain 0.0036 0.0349 0.0312
Echinococcus granulosus dual specificity 0.0059 0.0714 0.0714
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0714 0.0699
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0049 0.0553 0.0517
Brugia malayi Egg laying defective protein 4 0.0017 0.0038 0.0038
Trypanosoma cruzi casein kinase II, putative 0.063 1 1
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0016 0.0016 0.0016
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0163 0.2418 0.2418
Echinococcus granulosus protein kinase shaggy 0.0054 0.0632 0.0632
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0016 0.0016 0.0016
Onchocerca volvulus 0.0065 0.0824 0.3409
Echinococcus multilocularis cyclin dependent kinase 0.0049 0.0553 0.0553
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0714 0.0699
Trichomonas vaginalis CMGC family protein kinase 0.063 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0714 0.0699
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0553 0.0538
Echinococcus multilocularis dual specificity 0.0059 0.0714 0.0714
Echinococcus granulosus cyclin dependent kinase 0.0049 0.0553 0.0553
Leishmania major protein kinase ck2 regulatory subunit, putative 0.0036 0.0349 0.0312
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0016 0.0016 0.0016
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0016 0.0016 0.0016
Loa Loa (eye worm) Csnk2b protein 0.0036 0.0349 0.0349
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0074 0.0962 0.0948
Giardia lamblia Kinase, CMGC CK2 0.063 1 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.0824 0.0824
Echinococcus multilocularis dual specificity 0.0059 0.0714 0.0714
Trypanosoma brucei protein kinase, putative 0.0054 0.0632 0.0293
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.0134 0.0134
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0016 0.0016 0.0016
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0065 0.0824 0.0824
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0017 0.0038 0.0038
Echinococcus multilocularis cyclin dependent kinase 5 0.0049 0.0553 0.0553
Entamoeba histolytica protein kinase, putative 0.0059 0.0714 0.0378
Schistosoma mansoni serine/threonine protein kinase 0.0017 0.0038 0.0038
Trichomonas vaginalis CMGC family protein kinase 0.063 1 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0049 0.0553 0.0517
Echinococcus multilocularis cyclin dependent kinase 1 0.0049 0.0553 0.0553
Schistosoma mansoni casein kinase II beta subunit 0.0036 0.0349 0.0349
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0059 0.0714 0.0714
Trypanosoma brucei cdc2-related kinase 3 0.0049 0.0553 0.0211
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0059 0.0714 0.0378
Trypanosoma cruzi cdc2-related kinase 1 0.0049 0.0553 0.0211
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.0824 0.0824
Schistosoma mansoni serine/threonine protein kinase 0.0017 0.0038 0.0038
Echinococcus granulosus cGMP dependent protein kinase 0.0017 0.0038 0.0038
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0049 0.0553 0.0553
Trichomonas vaginalis CMGC family protein kinase 0.063 1 1
Onchocerca volvulus 0.0054 0.0632 0.2614
Loa Loa (eye worm) hypothetical protein 0.0016 0.0016 0.0016
Echinococcus granulosus voltage gated potassium channel 0.0023 0.0134 0.0134
Echinococcus multilocularis hyperpolarization activated cyclic 0.0016 0.0016 0.0016
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0016 0.0016 0.0016
Trichomonas vaginalis CMGC family protein kinase 0.063 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0054 0.0632 0.0293
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.1165 0.1165
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0163 0.2418 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0036 0.0349 0.1445
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.063 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.0134 0.0134
Plasmodium falciparum glycogen synthase kinase 3 0.0054 0.0632 0.0596
Giardia lamblia Kinase, CMGC DYRK 0.0059 0.0714 0.0378
Loa Loa (eye worm) hypothetical protein 0.0065 0.0824 0.0824
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0632 0.0617
Plasmodium vivax glycogen synthase kinase 3, putative 0.0054 0.0632 0.0293
Echinococcus multilocularis cyclin dependent kinase 1 0.0049 0.0553 0.0553
Echinococcus granulosus dual specificity 0.0059 0.0714 0.0714
Schistosoma mansoni serine/threonine protein kinase 0.0173 0.2575 0.2575
Giardia lamblia Kinase, CMGC CDK 0.0049 0.0553 0.0211
Trypanosoma cruzi cdc2-related kinase 3 0.0049 0.0553 0.0211
Giardia lamblia Kinase, CMGC GSK 0.0054 0.0632 0.0293
Toxoplasma gondii CMGC kinase, CK2 family 0.063 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0553 0.0538
Echinococcus multilocularis inhibitor of apoptosis protein 0.0065 0.0824 0.0824
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0074 0.0962 0.0948
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.0714 0.0378
Entamoeba histolytica cell division protein kinase 2, putative 0.0049 0.0553 0.0211
Plasmodium falciparum casein kinase 2, alpha subunit 0.063 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0173 0.2575 0.2307
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Leishmania major casein kinase II, putative 0.063 1 1
Plasmodium falciparum casein kinase II beta chain 0.0036 0.0349 0.0312
Schistosoma mansoni protein kinase 0.063 1 1
Brugia malayi Csnk2b protein 0.0036 0.0349 0.0349
Brugia malayi cell division control protein 2 homolog 0.0049 0.0553 0.0553
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0016 0.0016 0.0016
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0079 0.1047 0.1047
Entamoeba histolytica cell division protein kinase 2, putative 0.0049 0.0553 0.0211
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0173 0.2575 0.2575
Loa Loa (eye worm) hypothetical protein 0.0065 0.0824 0.0824
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0054 0.0632 0.0632
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0036 0.0349 0.1445
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0023 0.0134 0.0134
Toxoplasma gondii ck2 beta subunit 0.0036 0.0349 0.0312
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0049 0.0553 0.0553
Entamoeba histolytica casein kinase, putative 0.063 1 1
Echinococcus granulosus casein kinase ii subunit alpha 0.063 1 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.0017 0.0038 0.0038
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0017 0.0038 0.0038
Echinococcus granulosus cyclin dependent kinase 1 0.0049 0.0553 0.0553
Entamoeba histolytica protein kinase domain containing protein 0.063 1 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0016 0.0016 0.0016
Echinococcus multilocularis casein kinase ii subunit beta 0.0036 0.0349 0.0349
Giardia lamblia Kinase, CMGC GSK 0.0054 0.0632 0.0293
Echinococcus multilocularis dual specificity 0.0059 0.0714 0.0714
Plasmodium vivax unspecified product 0.063 1 1
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0173 0.2575 0.2575
Echinococcus granulosus inhibitor of apoptosis protein 0.0065 0.0824 0.0824
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0049 0.0553 0.0553
Echinococcus multilocularis protein kinase shaggy 0.0054 0.0632 0.0632
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0054 0.0632 0.0596
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0023 0.0134 0.0134
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0163 0.2418 0.2418
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0023 0.0134 0.0134
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.1165 0.1165
Schistosoma mansoni inhibitor of apoptosis protein 0.0065 0.0824 0.0824
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0054 0.0632 0.0632
Trypanosoma cruzi cdc2-related kinase 1 0.0049 0.0553 0.0211
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0016 0.0016 0.0016
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0016 0.0016 0.0016
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0714 0.0699
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Echinococcus multilocularis hyperpolarization activated cyclic 0.0016 0.0016 0.0016
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Entamoeba histolytica protein kinase, putative 0.0054 0.0632 0.0293
Toxoplasma gondii casein kinase ii regulatory subunit protein 0.0036 0.0349 0.0312
Trichomonas vaginalis CMGC family protein kinase 0.063 1 1
Echinococcus granulosus cyclin dependent kinase 5 0.0049 0.0553 0.0553
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0553 0.0538
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0059 0.0714 0.0714
Plasmodium falciparum protein kinase 5 0.0049 0.0553 0.0517
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0016 0.0016 0.0016
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0059 0.0714 0.0378
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0054 0.0632 0.0596
Loa Loa (eye worm) hypothetical protein 0.0069 0.0877 0.0877
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0059 0.0714 0.0679
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0632 0.0617
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0016 0.0016 0.0016
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0079 0.1047 0.1047
Schistosoma mansoni hypothetical protein 0.0065 0.0824 0.0824
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0079 0.1047 0.1047
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0016 0.0016 0.0016
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0054 0.0632 0.0632
Schistosoma mansoni serine/threonine protein kinase 0.0163 0.2418 0.2418
Echinococcus multilocularis expressed conserved protein 0.0017 0.0038 0.0038
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0173 0.2575 0.2575
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0714 0.0699
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0553 0.0553
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0714 0.0714
Entamoeba histolytica protein kinase domain containing protein 0.0054 0.0632 0.0293
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0163 0.2418 0.2418
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0049 0.0553 0.0517
Plasmodium vivax protein kinase Crk2 0.0049 0.0553 0.0211
Trichomonas vaginalis CMGC family protein kinase 0.063 1 1
Brugia malayi intracellular kinase 0.0054 0.0632 0.0632
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0163 0.2418 0.2418
Onchocerca volvulus Deterin homolog 0.0065 0.0824 0.3409
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0059 0.0714 0.0679
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0049 0.0553 0.0553
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0163 0.2418 0.2418
Echinococcus granulosus dual specificity 0.0059 0.0714 0.0714
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0079 0.1047 0.1047
Giardia lamblia Kinase, CMGC CDK 0.0049 0.0553 0.0211
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0065 0.0824 0.0824
Echinococcus granulosus hyperpolarization activated cyclic 0.0016 0.0016 0.0016
Echinococcus granulosus cGMP dependent protein kinase 1 0.0017 0.0038 0.0038
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0553 0.0553
Trypanosoma brucei cdc2-related kinase 1 0.0049 0.0553 0.0211
Loa Loa (eye worm) AGC/PKG protein kinase 0.0017 0.0038 0.0038
Trypanosoma brucei Casein kinase II 0.063 1 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0016 0.0016 0.0016
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0065 0.0824 0.0824
Brugia malayi Protein kinase domain containing protein 0.0049 0.0553 0.0553
Echinococcus granulosus casein kinase ii subunit beta 0.0036 0.0349 0.0349
Brugia malayi Cyclic-nucleotide gated cation channel 0.0016 0.0016 0.0016
Echinococcus multilocularis voltage gated potassium channel 0.0023 0.0134 0.0134
Trichomonas vaginalis casein kinase II beta chain, putative 0.0036 0.0349 0.0334
Echinococcus granulosus hyperpolarization activated cyclic 0.0016 0.0016 0.0016
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0054 0.0632 0.0632

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.67 uM Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay ChEMBL. 23743278
Ki (binding) = 30.07 uM Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay ChEMBL. 23743278

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.