Detailed information for compound 1726628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 244.292 | Formula: C13H16N4O
  • H donors: 2 H acceptors: 3 LogP: 0.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)c1c[nH]c2c1nc(cn2)C1CC1)C
  • InChi: 1S/C13H16N4O/c1-7(2)16-13(18)9-5-14-12-11(9)17-10(6-15-12)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,18)
  • InChiKey: HJUGTIXMQHUMKG-UHFFFAOYSA-N  

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 Janus kinase 1 Starlite/ChEMBL References
Homo sapiens Janus kinase 2 Starlite/ChEMBL References
Homo sapiens Janus kinase 3 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
Brugia malayi tubulin alpha chain - mouse 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Schistosoma mansoni tubulin subunit epsilon 0.0129 0.4008 0.4008
Giardia lamblia Alpha-tubulin 0.018 0.6814 0.6814
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0124 0.3738 0.3738
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.018 0.6814 0.6814
Echinococcus granulosus tubulin alpha 1C chain 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin gamma chain, putative 0.0129 0.4008 0.4008
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Plasmodium falciparum alpha tubulin 2 0.018 0.6814 0.6814
Echinococcus multilocularis peroxisome assembly protein 26 0.018 0.6814 0.6814
Leishmania major epsilon tubulin, putative 0.0129 0.4008 0.4008
Echinococcus multilocularis tubulin alpha 3 chain 0.018 0.6814 0.6814
Echinococcus granulosus tubulin alpha chain 0.018 0.6814 0.6814
Loa Loa (eye worm) alpha-tubulin 0.018 0.6814 0.6814
Echinococcus multilocularis tubulin alpha 0.0129 0.4008 0.4008
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0124 0.3738 0.3738
Echinococcus multilocularis tubulin alpha chain 0.018 0.6814 0.6814
Loa Loa (eye worm) hypothetical protein 0.0124 0.3738 0.3738
Trypanosoma brucei alpha tubulin 0.018 0.6814 0.6814
Echinococcus granulosus tubulin alpha chain 0.018 0.6814 0.6814
Plasmodium vivax tubulin epsilon chain, putative 0.0129 0.4008 0.4008
Trypanosoma brucei alpha tubulin 0.018 0.6814 0.6814
Entamoeba histolytica tubulin alpha-1 chain 0.018 0.6814 0.4682
Plasmodium falciparum alpha tubulin 1 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.0073 0.0932 0.0932
Giardia lamblia Gamma tubulin 0.0129 0.4008 0.4008
Echinococcus multilocularis tubulin alpha chain 0.018 0.6814 0.6814
Brugia malayi Tubulin gamma chain 0.0129 0.4008 0.4008
Trichomonas vaginalis tubulin epsilon chain, putative 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin alpha chain, putative 0.0073 0.0932 0.0932
Trichomonas vaginalis tubulin, putative 0.0073 0.0932 0.0932
Loa Loa (eye worm) tubulin gamma chain 0.0129 0.4008 0.4008
Echinococcus granulosus tubulin alpha 3 chain 0.018 0.6814 0.6814
Brugia malayi tubulin alpha-2 chain 0.018 0.6814 0.6814
Echinococcus granulosus peroxisome assembly protein 26 0.018 0.6814 0.6814
Echinococcus multilocularis tubulin gamma 1 chain 0.0129 0.4008 0.4008
Schistosoma mansoni tubulin subunit alpha 0.018 0.6814 0.6814
Loa Loa (eye worm) tubulin alpha chain 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin alpha chain, putative 0.0073 0.0932 0.0932
Echinococcus multilocularis tubulin alpha chain 0.018 0.6814 0.6814
Echinococcus granulosus tubulin gamma 1 chain 0.0129 0.4008 0.4008
Giardia lamblia Alpha-tubulin 0.018 0.6814 0.6814
Echinococcus multilocularis Tubulin alpha 1 chain 0.018 0.6814 0.6814
Loa Loa (eye worm) hypothetical protein 0.0107 0.2805 0.2805
Echinococcus multilocularis tubulin epsilon chain 0.0129 0.4008 0.4008
Plasmodium falciparum tubulin epsilon chain, putative 0.0129 0.4008 0.4008
Echinococcus granulosus Tubulin alpha 1 chain 0.018 0.6814 0.6814
Echinococcus multilocularis tubulin alpha 1C chain 0.018 0.6814 0.6814
Echinococcus granulosus tubulin subunit TubB 0.018 0.6814 0.6814
Echinococcus granulosus tubulin alpha chain 0.018 0.6814 0.6814
Echinococcus granulosus tubulin epsilon chain 0.0129 0.4008 0.4008
Trypanosoma cruzi epsilon tubulin, putative 0.0129 0.4008 0.4008
Echinococcus multilocularis tubulin alpha chain 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Echinococcus multilocularis hypothetical protein 0.018 0.6814 0.6814
Trypanosoma brucei beta tubulin 0.0129 0.4008 0.4008
Echinococcus granulosus tubulin alpha chain 0.018 0.6814 0.6814
Loa Loa (eye worm) tubulin alpha chain 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Echinococcus multilocularis tubulin subunit TubB 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin gamma chain, putative 0.0129 0.4008 0.4008
Trypanosoma brucei epsilon tubulin 0.0129 0.4008 0.4008
Leishmania major gamma-tubulin 0.0129 0.4008 0.4008
Trichomonas vaginalis tubulin beta chain, putative 0.018 0.6814 0.6814
Schistosoma mansoni alpha tubulin 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.018 0.6814 0.6814
Echinococcus granulosus tubulin alpha 3 chain 0.018 0.6814 0.6814
Plasmodium vivax tubulin alpha chain, putative 0.018 0.6814 0.6814
Plasmodium falciparum tubulin gamma chain 0.0129 0.4008 0.4008
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Trypanosoma brucei alpha tubulin 0.018 0.6814 0.6814
Onchocerca volvulus 0.0073 0.0932 0.5
Trypanosoma brucei alpha tubulin, putative 0.0073 0.0932 0.0932
Trichomonas vaginalis tubulin alpha chain, putative 0.0073 0.0932 0.0932
Trichomonas vaginalis tubulin beta chain, putative 0.018 0.6814 0.6814
Loa Loa (eye worm) alpha-tubulin 0.018 0.6814 0.6814
Echinococcus granulosus Tubulin alpha 1 chain 0.018 0.6814 0.6814
Toxoplasma gondii alpha tubulin TUBA1 0.018 0.6814 0.6814
Echinococcus granulosus Tubulin alpha 1 chain 0.018 0.6814 0.6814
Brugia malayi alpha-tubulin 0.018 0.6814 0.6814
Echinococcus granulosus tubulin alpha chain 0.018 0.6814 0.6814
Echinococcus granulosus alpha tubulin 0.018 0.6814 0.6814
Echinococcus granulosus tubulin alpha 0.0129 0.4008 0.4008
Plasmodium vivax tubulin alpha chain, putative 0.018 0.6814 0.6814
Brugia malayi Tubulin alpha-2 chain 0.018 0.6814 0.6814
Trypanosoma brucei epsilon tubulin 0.0129 0.4008 0.4008
Loa Loa (eye worm) tubulin alpha 2 0.0124 0.3738 0.3738
Loa Loa (eye worm) tubulin alpha-2 chain 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin, putative 0.0073 0.0932 0.0932
Toxoplasma gondii alpha-tubulin I, putative 0.018 0.6814 0.6814
Brugia malayi Tubulin alpha chain 0.018 0.6814 0.6814
Schistosoma mansoni alpha tubulin 0.018 0.6814 0.6814
Echinococcus multilocularis tubulin alpha 3 chain 0.018 0.6814 0.6814
Trypanosoma brucei tubulin gamma chain 0.0129 0.4008 0.4008
Loa Loa (eye worm) hypothetical protein 0.018 0.6814 0.6814
Echinococcus multilocularis Tubulin alpha 1 chain 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Echinococcus granulosus tubulin alpha 1C chain 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Schistosoma mansoni tubulin subunit alpha 0.018 0.6814 0.6814
Schistosoma mansoni alpha tubulin 0.018 0.6814 0.6814
Trypanosoma brucei alpha tubulin 0.018 0.6814 0.6814
Trypanosoma brucei epsilon tubulin 0.0129 0.4008 0.4008
Echinococcus multilocularis Tubulin alpha 1 chain 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin epsilon chain, putative 0.018 0.6814 0.6814
Leishmania major alpha tubulin 0.018 0.6814 0.6814
Echinococcus multilocularis tubulin alpha chain 0.018 0.6814 0.6814
Entamoeba histolytica tubulin alpha chain, putative 0.018 0.6814 0.4682
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0129 0.4008 0.4008
Trypanosoma cruzi epsilon tubulin, putative 0.0129 0.4008 0.4008
Plasmodium vivax tubulin gamma chain, putative 0.0129 0.4008 0.4008
Brugia malayi Tubulin beta chain 0.0073 0.0932 0.0932
Schistosoma mansoni tubulin subunit alpha 0.018 0.6814 0.6814
Loa Loa (eye worm) tubulin alpha 2 0.0124 0.3738 0.3738
Trypanosoma cruzi alpha tubulin, putative 0.018 0.6814 0.6814
Brugia malayi Tubulin alpha-2 chain 0.018 0.6814 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.018 0.6814 0.6814
Echinococcus multilocularis tubulin alpha 1C chain 0.018 0.6814 0.6814
Schistosoma mansoni tubulin subunit gamma 0.0129 0.4008 0.4008
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0107 0.2805 0.2805
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0073 0.0932 0.0932
Loa Loa (eye worm) tubulin alpha-3 chain 0.0107 0.2805 0.2805
Trichomonas vaginalis tubulin alpha chain, putative 0.0129 0.4008 0.4008
Trypanosoma cruzi tubulin gamma chain 0.0129 0.4008 0.4008

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 44.5 nM Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP ChEMBL. 23214979
IC50 (binding) = 106.2 nM Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP ChEMBL. 23214979
IC50 (binding) = 224.3 nM Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP ChEMBL. 23214979
Inhibition (binding) = -28 % Inhibition of PIM2 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = -22 % Inhibition of PKCbeta (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = -8 % Inhibition of IGF1R (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = -4 % Inhibition of SYK (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 1 % Inhibition of INSR (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 7 % Inhibition of p38alpha (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 7 % Inhibition of BTK (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 9 % Inhibition of AKT2 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 10 % Inhibition of p70S6K (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 16 % Inhibition of PKCzeta (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 16 % Inhibition of AKT1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 23 % Inhibition of IRAK4 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 24 % Inhibition of PRAK (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 24 % Inhibition of MET (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 28 % Inhibition of MSK1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 42 % Inhibition of c-Raf (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 46 % Inhibition of FLT3 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 48 % Inhibition of CHK1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 52 % Inhibition of CAMK4 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 59 % Inhibition of SRC (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 62 % Inhibition of PAK2 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 62 % Inhibition of ERK2 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 62 % Inhibition of CK1D (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 63 % Inhibition of LYN (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 64 % Inhibition of LCK (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 65 % Inhibition of ABL (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 67 % Inhibition of DYRK1A (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 68 % Inhibition of SGK1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 71 % Inhibition of FYN (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 73 % Inhibition of CTAK1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 80 % Inhibition of ROCK2 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 81 % Inhibition of ERK1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 82 % Inhibition of PKD2 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 83 % Inhibition of HGK (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 84 % Inhibition of KDR (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 89 % Inhibition of Aurora kinase A (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 90 % Inhibition of CHK2 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 91 % Inhibition of AMPK (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 92 % Inhibition of CDK2 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 93 % Inhibition of MARK1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 95 % Inhibition of RSK1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 95 % Inhibition of FGFR1 (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 97 % Inhibition of GSK3B (unknown origin) at 10 uM ChEMBL. 23214979
Inhibition (binding) = 98 % Inhibition of MST2 (unknown origin) at 10 uM ChEMBL. 23214979

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.