Detailed information for compound 1779225

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.436 | Formula: C22H21N5
  • H donors: 1 H acceptors: 2 LogP: 3.05 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1ccccc1
  • InChi: 1S/C22H21N5/c1-2-4-18(5-3-1)21-15-25-27-16-19(14-24-22(21)27)17-6-8-20(9-7-17)26-12-10-23-11-13-26/h1-9,14-16,23H,10-13H2
  • InChiKey: WLXBZZLKNLKRKJ-UHFFFAOYSA-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 protein kinase, AMP-activated, beta 1 non-catalytic subunit Starlite/ChEMBL No references
Homo sapiens kinase insert domain receptor Starlite/ChEMBL No references
Homo sapiens activin A receptor, type I Starlite/ChEMBL No references
Homo sapiens activin A receptor, type IB Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni protein kinase subunit beta Get druggable targets OG5_127587 All targets in OG5_127587
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein Get druggable targets OG5_127587 All targets in OG5_127587
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Echinococcus multilocularis AMPK beta subunit Get druggable targets OG5_127587 All targets in OG5_127587
Echinococcus granulosus AMPK beta subunit Get druggable targets OG5_127587 All targets in OG5_127587
Trypanosoma brucei 5'-AMP-activated protein kinase subunit beta Get druggable targets OG5_127587 All targets in OG5_127587
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Candida albicans glucose repression Get druggable targets OG5_127587 All targets in OG5_127587
Neospora caninum hypothetical protein Get druggable targets OG5_127587 All targets in OG5_127587
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Theileria parva hypothetical protein Get druggable targets OG5_127587 All targets in OG5_127587
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein Get druggable targets OG5_127587 All targets in OG5_127587
Echinococcus multilocularis TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi bone morphogenetic protein type 1 receptor Get druggable targets OG5_129709 All targets in OG5_129709
Candida albicans glucose repression Get druggable targets OG5_127587 All targets in OG5_127587
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Toxoplasma gondii 5'-AMP-activated protein kinase subunit beta-1 family protein, putative Get druggable targets OG5_127587 All targets in OG5_127587
Echinococcus granulosus TGF-beta receptor type-1 Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus granulosus activin receptor type Get druggable targets OG5_134747 All targets in OG5_134747
Schistosoma japonicum ko:K04674 transforming growth factor, beta receptor I, putative Get druggable targets OG5_129709 All targets in OG5_129709
Babesia bovis hypothetical protein Get druggable targets OG5_127587 All targets in OG5_127587
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Trypanosoma cruzi SNF1-related protein kinase regulatory subunit beta, putative Get druggable targets OG5_127587 All targets in OG5_127587
Onchocerca volvulus Alicorn homolog Get druggable targets OG5_127587 All targets in OG5_127587
Trypanosoma cruzi 5'-AMP-activated protein kinase subunit beta, putative Get druggable targets OG5_127587 All targets in OG5_127587
Cryptosporidium hominis gal83 protein Get druggable targets OG5_127587 All targets in OG5_127587
Loa Loa (eye worm) 5'-AMP-activated protein kinase Get druggable targets OG5_127587 All targets in OG5_127587
Echinococcus multilocularis activin receptor type Get druggable targets OG5_134747 All targets in OG5_134747
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Schistosoma mansoni protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus granulosus TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
Cryptosporidium parvum AMP-activated protein kinase beta chain (has isoamylase N-terminal domain) Get druggable targets OG5_127587 All targets in OG5_127587
Giardia lamblia 5-AMP-activated protein kinase, beta-1 subunit Get druggable targets OG5_127587 All targets in OG5_127587
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Leishmania donovani 5'-AMP-activated protein kinase subunit beta, putative Get druggable targets OG5_127587 All targets in OG5_127587
Schistosoma japonicum expressed protein Get druggable targets OG5_127587 All targets in OG5_127587
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus 5' AMP activated protein kinase subunit beta 1 protein kinase, AMP-activated, beta 1 non-catalytic subunit 270 aa 236 aa 47.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0112 0.0153 0.0153
Trypanosoma cruzi 5'-AMP-activated protein kinase subunit beta, putative 0.0068 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.0153 0.0153
Brugia malayi Protein kinase domain containing protein 0.0148 0.0209 0.0126
Brugia malayi Tnks protein 0.0112 0.0153 0.0069
Echinococcus granulosus liprin alpha 2 0.0112 0.0153 0.0153
Loa Loa (eye worm) TKL/STKR/TYPE2 protein kinase 0.0148 0.0209 0.0209
Echinococcus granulosus SAM domain containing protein 0.0112 0.0153 0.0153
Plasmodium falciparum protein kinase, putative 0.0113 0.0155 0.5
Echinococcus multilocularis calcium release activated calcium channel 0.6368 1 1
Brugia malayi Liprin-alpha 2 0.0112 0.0153 0.0069
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.0264 0.0264
Echinococcus multilocularis activin receptor type 0.0528 0.0808 0.0804
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0112 0.0153 0.5
Schistosoma mansoni hypothetical protein 0.0112 0.0153 0.0153
Giardia lamblia 5-AMP-activated protein kinase, beta-1 subunit 0.0068 0.0084 0.5
Brugia malayi protein C17H12.11 0.0147 0.0208 0.0125
Trypanosoma brucei 5'-AMP-activated protein kinase subunit beta 0.0068 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.6368 1 1
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0278 0.0415 0.0415
Brugia malayi coiled-coil like protein 1 0.0112 0.0153 0.0069
Echinococcus granulosus liprin beta 1 0.0112 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0147 0.0208 0.0208
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0112 0.0153 0.0153
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.0264 0.0181
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.0153 0.5
Echinococcus granulosus stromal interaction molecule 1 0.1409 0.2195 0.2195
Echinococcus multilocularis TGF beta receptor type 1 0.0278 0.0414 0.041
Loa Loa (eye worm) hypothetical protein 0.0018 0.0005 0.0005
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0112 0.0153 0.0069
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.0153 0.5
Brugia malayi hypothetical protein 0.0147 0.0208 0.0125
Echinococcus multilocularis liprin alpha 2 0.0112 0.0153 0.0148
Schistosoma mansoni hypothetical protein 0.0112 0.0153 0.0153
Brugia malayi hypothetical protein 0.0112 0.0153 0.0069
Schistosoma mansoni hypothetical protein 0.0112 0.0153 0.0153
Echinococcus multilocularis liprin beta 1 0.0112 0.0153 0.0148
Leishmania major hypothetical protein, conserved 0.0068 0.0084 0.5
Plasmodium falciparum tyrosine kinase-like protein 0.0113 0.0155 0.5
Schistosoma mansoni hypothetical protein 0.0645 0.0993 0.0992
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.0245 1
Echinococcus multilocularis stromal interaction molecule 1 0.1409 0.2195 0.2191
Echinococcus granulosus roundabout 2 0.0018 0.0005 0.0005
Onchocerca volvulus 0.0112 0.0153 0.4703
Echinococcus granulosus 5' AMP activated protein kinase subunit beta 1 0.0037 0.0035 0.0035
Plasmodium vivax tyrosine kinase-like protein, putative 0.0113 0.0155 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.0153 0.5
Echinococcus granulosus TGF-beta receptor type-1 0.0278 0.0414 0.0414
Loa Loa (eye worm) hypothetical protein 0.0018 0.0005 0.0005
Schistosoma mansoni lip-related protein (liprin) alpha 0.0112 0.0153 0.0153
Schistosoma mansoni hypothetical protein 0.0764 0.1179 0.1179
Brugia malayi Neurabin protein 1 0.0112 0.0153 0.0069
Loa Loa (eye worm) hypothetical protein 0.0112 0.0153 0.0153
Echinococcus granulosus activin receptor type 0.0528 0.0808 0.0808
Trypanosoma cruzi SNF1-related protein kinase regulatory subunit beta, putative 0.0068 0.0084 0.5
Schistosoma mansoni protein kinase subunit beta 0.0068 0.0084 0.0084
Schistosoma mansoni Protein orai-1 0.6368 1 1
Echinococcus granulosus Sterile alpha motif SAM 0.0112 0.0153 0.0153
Echinococcus multilocularis SAM domain containing protein 0.0112 0.0153 0.0148
Loa Loa (eye worm) 5'-AMP-activated protein kinase 0.0068 0.0084 0.0084
Echinococcus multilocularis AMPK beta subunit 0.0068 0.0084 0.008
Schistosoma mansoni Protein orai-1 0.6368 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.0153 0.5
Echinococcus granulosus AMPK beta subunit 0.0068 0.0084 0.0084
Echinococcus granulosus calcium release activated calcium channel 0.6368 1 1
Echinococcus multilocularis 5' AMP activated protein kinase subunit beta 1 0.0037 0.0035 0.003
Brugia malayi hypothetical protein 0.1409 0.2195 0.2129
Schistosoma mansoni protein kinase 0.0173 0.025 0.025
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0112 0.0153 0.0148
Loa Loa (eye worm) hypothetical protein 0.0112 0.0153 0.0153
Onchocerca volvulus 0.0112 0.0153 0.4703
Loa Loa (eye worm) hypothetical protein 0.1409 0.2195 0.2195
Schistosoma mansoni tankyrase 0.0112 0.0153 0.0153
Schistosoma mansoni protein kinase subunit beta 0.0037 0.0035 0.0034
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0112 0.0153 0.0153
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0148 0.0209 0.0209
Schistosoma mansoni protein kinase 0.0278 0.0414 0.0414
Brugia malayi bone morphogenetic protein type 1 receptor 0.0278 0.0415 0.0334
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0112 0.0153 0.0153
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0112 0.0154 1
Schistosoma mansoni sarm1 0.0112 0.0153 0.0153
Onchocerca volvulus 0.0167 0.0239 0.9649
Echinococcus granulosus TGF beta receptor type 1 0.0278 0.0414 0.0414
Echinococcus multilocularis serine:threonine protein kinase receptor R3 0.0173 0.0249 0.0244
Echinococcus multilocularis tankyrase 0.0112 0.0153 0.0148
Echinococcus granulosus tankyrase 0.0112 0.0153 0.0153

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay ChEMBL. 23639540
IC50 (binding) = 40.72 nM BindingDB_Patents: Kinase Assay. Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 µM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 µM ATP and test compounds. ChEMBL. No reference
IC50 (binding) = 565 nM Kinase Assay BINDINGDB. No reference
IC50 (binding) = 1122 nM BindingDB_Patents: Kinase Assay. Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 uM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 uM ATP and test compounds. 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

1 literature reference was collected for this gene.

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