Detailed information for compound 1598426

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.866 | Formula: C22H20ClN3O2
  • H donors: 2 H acceptors: 1 LogP: 3.91 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1oc2c(c1)Cc1c(NC2=O)ccc(c1)N1CCNCC1
  • InChi: 1S/C22H20ClN3O2/c23-17-3-1-14(2-4-17)20-13-16-11-15-12-18(26-9-7-24-8-10-26)5-6-19(15)25-22(27)21(16)28-20/h1-6,12-13,24H,7-11H2,(H,25,27)
  • InChiKey: FUZHDIGYHQYSHU-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 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
Echinococcus granulosus MAP kinase activated protein kinase 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 japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative 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
Brugia malayi map kinase activated protein kinase protein 2 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
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0452 0.257 0.2556
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0247 0.0287 0.048
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0247 0.0287 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.042 0.2216 0.5
Brugia malayi phosphoinositide-dependent protein kinase I 0.0561 0.3789 0.6316
Loa Loa (eye worm) hypothetical protein 0.0452 0.257 0.3019
Trichomonas vaginalis AGC family protein kinase 0.0561 0.3789 0.6143
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0561 0.3789 0.4451
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0561 0.3789 0.3777
Entamoeba histolytica protein kinase, putative 0.0561 0.3789 0.6143
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0758 0.5987 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0553 0.3705 0.5995
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0553 0.3705 0.5995
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0247 0.0287 0.0269
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0758 0.5987 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0758 0.5987 1
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0561 0.3789 0.3777
Loa Loa (eye worm) phosphatidylinositol 3 0.0984 0.8511 1
Entamoeba histolytica hypothetical protein 0.0625 0.4499 0.7388
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0561 0.3789 0.4451
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.036 0.1548 0.2561
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0452 0.257 0.4274
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0758 0.5987 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0758 0.5987 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0452 0.257 0.2556
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0732 0.57 0.9496
Trichomonas vaginalis AGC family protein kinase 0.0561 0.3789 0.6143
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0247 0.0287 0.045
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1118 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0318 0.1081 0.1393
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0758 0.5987 1
Schistosoma mansoni serine/threonine protein kinase 0.0561 0.3789 0.3777
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1118 1 1
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0223 0.0019 0.0022
Trichomonas vaginalis AGC family protein kinase 0.0561 0.3789 0.6143
Loa Loa (eye worm) hypothetical protein 0.0307 0.0952 0.1119
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0625 0.4499 0.7388
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0758 0.5987 1
Brugia malayi Protein kinase domain containing protein 0.0561 0.3789 0.6316

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Inhibition of MK2-mediated HSP27 phosphorylation at Ser78 in LPS-stimulated human THP-1 cells pre-incubated for 60 mins before LPS treatment measured after 60 mins ChEMBL. 22182499
IC50 (binding) = 96 nM Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay ChEMBL. 22182499
IC50 (binding) = 96 nM Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins ChEMBL. 23602398

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

2 literature references were collected for this gene.

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