Detailed information for compound 1561350

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.412 | Formula: C20H20N6O
  • H donors: 3 H acceptors: 4 LogP: 0.49 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC[C@@]2(c3c1cc([nH]3)c1ccnc(n1)c1cccnc1)CCCNC2
  • InChi: 1S/C20H20N6O/c27-19-14-9-16(25-17(14)20(12-24-19)5-2-7-22-11-20)15-4-8-23-18(26-15)13-3-1-6-21-10-13/h1,3-4,6,8-10,22,25H,2,5,7,11-12H2,(H,24,27)/t20-/m1/s1
  • InChiKey: JCLSXGVSKDLMEO-HXUWFJFHSA-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-activated protein kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483
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 mitogen-activated protein kinase-activated protein kinase 2 370 aa 303 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.042 0.9919 0.9919
Brugia malayi C1-like domain containing protein 0.0231 0.4157 0.5469
Loa Loa (eye worm) hypothetical protein 0.0228 0.4065 0.4065
Trichomonas vaginalis AGC family protein kinase 0.0094 0 0.5
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.022 0.3827 0.3827
Echinococcus multilocularis serine threonine protein kinase 0.024 0.443 0.4809
Trichomonas vaginalis AGC family protein kinase 0.0094 0 0.5
Echinococcus granulosus serine:threonine protein kinase N2 0.017 0.231 0.1337
Brugia malayi protein kinase C II. 0.0344 0.7601 1
Echinococcus granulosus protein kinase C gamma type 0.024 0.443 0.4809
Onchocerca volvulus 0.0228 0.4065 0.431
Echinococcus granulosus Protein kinase C brain isozyme 0.032 0.6875 0.8813
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0231 0.4157 0.5469
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0344 0.7601 0.7601
Echinococcus multilocularis protein kinase c iota type 0.0269 0.5326 0.6276
Trypanosoma brucei rac serine-threonine kinase, putative 0.0094 0 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0154 0.1816 0.1816
Trichomonas vaginalis AGC family protein kinase 0.0094 0 0.5
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0231 0.4157 0.4157
Onchocerca volvulus 0.0233 0.4216 0.4576
Loa Loa (eye worm) CAMK/PKD protein kinase 0.015 0.1712 0.1712
Echinococcus multilocularis Protein kinase C, brain isozyme 0.032 0.6875 0.8813
Trichomonas vaginalis AGC family protein kinase 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0334 0.7294 0.7294
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.022 0.3827 0.3822
Loa Loa (eye worm) hypothetical protein 0.0233 0.4216 0.4216
Schistosoma mansoni protein kinase C mu 0.0231 0.4157 0.0873
Trichomonas vaginalis AGC family protein kinase 0.0094 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.032 0.6875 0.8078
Trichomonas vaginalis AGC family protein kinase 0.0094 0 0.5
Brugia malayi map kinase activated protein kinase protein 2 0.022 0.3827 0.5036
Brugia malayi protein kinase C3,putative 0.0183 0.2711 0.3567
Loa Loa (eye worm) hypothetical protein 0.0147 0.162 0.162
Onchocerca volvulus 0.0334 0.7294 1
Loa Loa (eye worm) hypothetical protein 0.0334 0.7294 0.7294
Echinococcus granulosus MAP kinase activated protein kinase 2 0.022 0.3827 0.3822
Schistosoma mansoni serine/threonine protein kinase 0.032 0.6875 0.8078
Trichomonas vaginalis AGC family protein kinase 0.0094 0 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0175 0.2461 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.162 0.162
Trichomonas vaginalis AGC family protein kinase 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0334 0.7294 0.7294
Loa Loa (eye worm) hypothetical protein 0.0143 0.1493 0.1493
Schistosoma mansoni atypical protein kinase C 0.0277 0.5549 0.4562
Echinococcus multilocularis serine:threonine protein kinase N2 0.0256 0.4925 0.5618
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.7601 1
Echinococcus granulosus protein kinase c epsilon type 0.0344 0.7601 1
Echinococcus granulosus protein kinase c iota type 0.0269 0.5326 0.6276
Loa Loa (eye worm) hypothetical protein 0.042 0.9919 0.9919
Echinococcus multilocularis protein kinase c epsilon type 0.0344 0.7601 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0191 0.2934 0.2934
Brugia malayi Protein kinase c protein 2 0.0234 0.4261 0.5606
Loa Loa (eye worm) hypothetical protein 0.0414 0.9739 0.9739
Loa Loa (eye worm) hypothetical protein 0.0224 0.3938 0.3938

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 288 nM Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay ChEMBL. 21565498
EC50 (functional) = 4.3 uM Antiinflammatory activity in human PBMC cells assessed as inhibition of LPS-induced TNFalpha production pretreated 30 mins before LPS challenge measured after 4 hrs by ELISA ChEMBL. 21565498
EC50 (binding) = 5.8 uM Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins ChEMBL. 21565498
EC50 (functional) = 8.7 uM Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced TNFalpha production pretreated 30 mins before LPS challenge measured after 4 hrs ChEMBL. 21565498
Inhibition (binding) >= 80 % Inhibition of PIM1 at 1 uM ChEMBL. 21565498
Inhibition (binding) >= 80 % Inhibition of PIM3 at 1 uM ChEMBL. 21565498
Inhibition (binding) >= 80 % Inhibition of CHK2 at 1 uM ChEMBL. 21565498
Inhibition (binding) >= 80 % Inhibition of DRAK1 at 1 uM ChEMBL. 21565498
Inhibition (binding) >= 80 % Inhibition of ERK1 at 1 uM ChEMBL. 21565498
Inhibition (binding) >= 80 % Inhibition of ERK2 at 1 uM ChEMBL. 21565498

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21565498

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.