Detailed information for compound 1942513

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.497 | Formula: C22H28N6O
  • H donors: 1 H acceptors: 3 LogP: 2.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccnc(c1)Nc1cc(n(n1)C1CCCC1)C1CCN(CC1)C1COC1
  • InChi: 1S/C22H28N6O/c23-13-16-5-8-24-21(11-16)25-22-12-20(28(26-22)18-3-1-2-4-18)17-6-9-27(10-7-17)19-14-29-15-19/h5,8,11-12,17-19H,1-4,6-7,9-10,14-15H2,(H,24,25,26)
  • InChiKey: GMTAOJMPNXLKJI-UHFFFAOYSA-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 mitogen-activated protein kinase kinase 4 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase kinase kinase 12 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 10 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase kinase kinase 10 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase kinase 7 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase kinase kinase 9 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase kinase kinase 11 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04422 mitogen-activated protein kinase kinase kinase 13, putative Get druggable targets OG5_131367 All targets in OG5_131367
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128497 All targets in OG5_128497
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus mitogen-activated protein kinase kinase kinase 9 Get druggable targets OG5_128497 All targets in OG5_128497
Schistosoma mansoni protein kinase Get druggable targets OG5_133887 All targets in OG5_133887
Loa Loa (eye worm) TKL/MLK/LZK protein kinase Get druggable targets OG5_131367 All targets in OG5_131367
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase Get druggable targets OG5_133887 All targets in OG5_133887
Schistosoma japonicum ko:K04430 mitogen-activated protein kinase kinase 4, putative Get druggable targets OG5_133213 All targets in OG5_133213
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_131367 All targets in OG5_131367
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131367 All targets in OG5_131367
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus multilocularis dual specificity mitogen activated protein Get druggable targets OG5_133887 All targets in OG5_133887
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 12, putative Get druggable targets OG5_131367 All targets in OG5_131367
Echinococcus multilocularis dual specificity mitogen activated protein Get druggable targets OG5_133213 All targets in OG5_133213
Loa Loa (eye worm) STE/STE7/MEK4 protein kinase Get druggable targets OG5_133213 All targets in OG5_133213
Echinococcus granulosus dual specificity mitogen activated protein Get druggable targets OG5_133213 All targets in OG5_133213
Brugia malayi Dual specificity mitogen-activated protein kinase kinase 7. -TRUNCATED- Get druggable targets OG5_133887 All targets in OG5_133887
Brugia malayi Serine/threonine-protein kinase F42G10.2 Get druggable targets OG5_133213 All targets in OG5_133213
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_131367 All targets in OG5_131367
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131367 All targets in OG5_131367
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_128497 All targets in OG5_128497
Schistosoma mansoni kinase Get druggable targets OG5_133213 All targets in OG5_133213
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131367 All targets in OG5_131367
Schistosoma japonicum ko:K04431 mitogen-activated protein kinase kinase 7, putative Get druggable targets OG5_133887 All targets in OG5_133887
Echinococcus granulosus dual specificity mitogen activated protein Get druggable targets OG5_133887 All targets in OG5_133887
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 7, putative Get druggable targets OG5_133887 All targets in OG5_133887
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase Get druggable targets OG5_133887 All targets in OG5_133887
Schistosoma japonicum IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_133887 All targets in OG5_133887
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131367 All targets in OG5_131367
Onchocerca volvulus Kinase homolog Get druggable targets OG5_133213 All targets in OG5_133213
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
Schistosoma mansoni kinase 0.0183 0.3086 0.3086
Loa Loa (eye worm) STE/STE7/MEK4 protein kinase 0.0183 0.3086 0.0796
Echinococcus multilocularis dual specificity mitogen activated protein 0.0183 0.3086 0.0796
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.016 0.2664 0.0234
Onchocerca volvulus Kinase homolog 0.0183 0.3086 0.5
Schistosoma mansoni serine/threonine protein kinase 0.033 0.58 0.58
Schistosoma mansoni serine/threonine protein kinase 0.0163 0.2725 0.2725
Brugia malayi Serine/threonine-protein kinase F42G10.2 0.0183 0.3086 0.0796
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.016 0.2664 0.0234
Schistosoma mansoni protein kinase 0.0151 0.2488 0.2488
Brugia malayi Protein kinase domain containing protein 0.016 0.2664 0.0234
Loa Loa (eye worm) hypothetical protein 0.0157 0.2616 0.017
Echinococcus granulosus dual specificity mitogen activated protein 0.0183 0.3086 0.0796
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.034 0.5977 0.4644
Loa Loa (eye worm) hypothetical protein 0.0157 0.2616 0.017
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.016 0.2664 0.0234
Echinococcus granulosus mitogen-activated protein kinase kinase kinase 9 0.034 0.5977 0.4644

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 5.9 uM Cmax in mouse at 50 mg/kg, po ChEMBL. 26431428
IC50 (binding) = 0.057 mM Inhibition of CSF1R (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) = 0.322 mM Inhibition of Flt3 (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) = 0.464 mM Inhibition of TrkA (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) = 0.534 mM Inhibition of Kit (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) = 0.682 mM Inhibition of GSK3beta (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) = 1.01 mM Inhibition of Src (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) = 1.19 mM Inhibition of TrkB (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) = 0.536 uM Inhibition of Dox inducible human DLK transfected in HEK293 cells assessed as reduction in JNK phosphorylation incubated for 5.5 hrs measured by Hoechst 33342 staining based imaging analysis ChEMBL. 26431428
IC50 (binding) = 1.04 uM Inhibition of JNK1 (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) = 2.1 uM Inhibition of JNK3 (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) > 5 uM Inhibition of MKK4 (unknown origin) using KFMMTPpYVVTR substrate incubated for 1 hr measured by MpTPpYV probe-based fluorescence polarization assay ChEMBL. 26431428
IC50 (binding) > 5 uM Inhibition of MKK7 (unknown origin) using KFMMTPpYVVTR substrate incubated for 1 hr measured by MpTPpYV probe-based fluorescence polarization assay ChEMBL. 26431428
IC50 (binding) = 5 uM Inhibition of JNK2 (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) > 10 uM Inhibition of MLK1 (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) > 10 uM Inhibition of MLK2 (unknown origin) by FRET method ChEMBL. 26431428
IC50 (binding) > 10 uM Inhibition of MLK3 (unknown origin) by FRET method ChEMBL. 26431428
Inhibition (binding) Inhibition of Flag DLK (unknown origin) transfected in HEK293 cells assessed as reduction of phosphorylation of c-Jun at 0.1 to 10 uM incubated for 5 hrs measured by Western blot analysis ChEMBL. 26431428
Inhibition (binding) Inhibition of Flag DLK (unknown origin) transfected in HEK293 cells assessed as reduction of phosphorylation of JNK at 0.1 to 10 uM incubated for 5 hrs measured by Western blot analysis ChEMBL. 26431428
Inhibition (binding) Inhibition of Flag DLK (unknown origin) transfected in HEK293 cells assessed as reduction of phosphorylation of MKK7 at 0.1 to 10 uM incubated for 5 hrs measured by Western blot analysis ChEMBL. 26431428
Inhibition (binding) = -3.6 % Inhibition of AKT1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = -3 % Inhibition of ROCK1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = -2.3 % Inhibition of CHK1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = -1.9 % Inhibition of PhKgamma2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 0.3 % Inhibition of DYRK3 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 0.3 % Inhibition of FGFR1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 0.6 % Inhibition of ERK1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 0.8 % Inhibition of p70S6K (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 1 % Inhibition of ErbB2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 1.3 % Inhibition of CK2alpha1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 1.4 % Inhibition of MLK3 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 1.6 % Inhibition of MLK2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 1.8 % Inhibition of PRKAA1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 1.8 % Inhibition of Tie2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 1.8 % Inhibition of CK1gamma2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 2.1 % Inhibition of EGFR (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 3 % Inhibition of MARK2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 3.1 % Inhibition of NEK1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 4 % Inhibition of MEK1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 4 % Inhibition of PKA (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 4.4 % Inhibition of MLK1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 4.5 % Inhibition of JNK1alpha1(unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 5.2 % Inhibition of KDR (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 5.4 % Inhibition of IKKbeta (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 5.7 % Inhibition of Rsk2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 6.6 % Inhibition of PIM1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 6.7 % Inhibition of MAPKAPK2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 7.1 % Inhibition of ACVR1B (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 7.3 % Inhibition of PLK1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 8.4 % Inhibition of Abl (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 9.2 % Inhibition of mTOR (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 11.6 % Inhibition of CDKB/cyclinC (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 12 % Inhibition of DMPK (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 12.1 % Inhibition of MAP4K4 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 12.5 % Inhibition of JAK3 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 13.5 % Inhibition of CDK1/cyclinB (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 13.6 % Inhibition of TAK1-TAB1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 14.6 % Inhibition of p38alpha (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 15.6 % Inhibition of Cot (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 15.9 % Inhibition of PKCbeta1 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 19.5 % Inhibition of IRAK4 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 23 % Inhibition of EphA2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 23.4 % Inhibition of Met (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 23.8 % Inhibition of PDGFRbeta (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 25.6 % Inhibition of TYK2 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 29.6 % Inhibition of Ret (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 32.4 % Inhibition of BTK (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 37 % Inhibition of IGF1R (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 37.5 % Inhibition of Lck (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 41.2 % Inhibition of Syk (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 48 % Inhibition of PAK4 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 50.5 % Inhibition of TrkB (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 51.8 % Inhibition of CSF1R (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 55.4 % Inhibition of Src (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 56 % Inhibition of Kit (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 58.6 % Inhibition of GSK3beta (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 63.3 % Inhibition of TrkA (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Inhibition (binding) = 65.4 % Inhibition of Flt3 (unknown origin) at 1 uM by FRET method ChEMBL. 26431428
Ki (binding) = 0.042 uM Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay ChEMBL. 26431428

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.