Detailed information for compound 1088056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.393 | Formula: C21H18N4O2
  • H donors: 2 H acceptors: 2 LogP: 2.98 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ncc2c(c1)c1[nH]c3c(c1cc2)C(=O)NN(C3)C
  • InChi: 1S/C21H18N4O2/c1-25-11-18-19(21(26)24-25)15-8-5-13-10-22-17(9-16(13)20(15)23-18)12-3-6-14(27-2)7-4-12/h3-10,23H,11H2,1-2H3,(H,24,26)
  • InChiKey: WWFURUYYQWIHRV-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 8 Starlite/ChEMBL References
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
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
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi map kinase activated protein kinase protein 2 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
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
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
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 multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0087 0.0087
Echinococcus granulosus survival motor neuron protein 1 0.0236 0.6445 0.6445
Loa Loa (eye worm) hypothetical protein 0.0034 0.0153 0.0197
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.2062 0.2062
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0643 0.0827
Loa Loa (eye worm) hypothetical protein 0.005 0.0648 0.0832
Loa Loa (eye worm) hypothetical protein 0.005 0.0643 0.0827
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0593 0.0762
Schistosoma mansoni hypothetical protein 0.0048 0.0593 0.0593
Brugia malayi jmjC domain containing protein 0.0035 0.0191 0.0245
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0218 0.5888 0.7563
Loa Loa (eye worm) hypothetical protein 0.0236 0.6445 0.8279
Echinococcus multilocularis geminin 0.035 1 1
Brugia malayi Stress-activated protein kinase jnk-1 0.0279 0.7785 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0087 0.0112
Trichomonas vaginalis set domain proteins, putative 0.0253 0.6976 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0236 0.6445 0.6445
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0153 0.0197
Echinococcus multilocularis neuropeptide receptor 0.0158 0.4009 0.4009
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0218 0.5888 0.5888
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0279 0.7785 0.7785
Onchocerca volvulus 0.0253 0.6976 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0087 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0643 0.0827
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0643 0.0827
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0191 0.0191
Schistosoma mansoni serine/threonine protein kinase 0.0218 0.5888 0.5888
Brugia malayi map kinase activated protein kinase protein 2 0.0218 0.5888 0.7563
Plasmodium vivax SET domain protein, putative 0.0032 0.0087 1
Echinococcus granulosus jumonji domain containing protein 0.004 0.0355 0.0355
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.2062 0.2062
Schistosoma mansoni serine/threonine protein kinase 0.0279 0.7785 0.7785
Brugia malayi jmjC domain containing protein 0.0095 0.2062 0.2649
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.6019 0.7732
Schistosoma mansoni jumonji domain containing protein 0.0076 0.1452 0.1452
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0965 0.124
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0191 0.0191
Schistosoma mansoni neuropeptide receptor 0.0158 0.4009 0.4009
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0218 0.5888 0.5888
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0191 0.0245
Echinococcus multilocularis G protein coupled receptor 139 0.0158 0.4009 0.4009
Schistosoma mansoni survival motor neuron protein 0.0048 0.0593 0.0593
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0191 0.0191
Echinococcus granulosus c-Jun N-terminal kinases 0.0279 0.7785 0.7785
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0191 0.0191
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0087 0.0087
Plasmodium falciparum phd finger protein, putative 0.0029 0 0.5
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0355 0.0355
Schistosoma mansoni hypothetical protein 0.035 1 1
Brugia malayi Pre-SET motif family protein 0.0222 0.6019 0.7732
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0087 0.0087
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0087 0.0087
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0087 0.0087
Onchocerca volvulus 0.0048 0.0593 0.085
Onchocerca volvulus 0.0032 0.0087 0.0125
Schistosoma mansoni hypothetical protein 0.035 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0153 0.0153
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0087 0.0087
Brugia malayi Pre-SET motif family protein 0.0032 0.0087 0.0112
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0087 0.0087
Brugia malayi hypothetical protein 0.0236 0.6445 0.8279
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.005 0.005
Giardia lamblia PHD finger protein 15 0.0029 0 0.5
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0279 0.7785 1
Echinococcus granulosus neuropeptide receptor 0.0158 0.4009 0.4009

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.023 uM Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay ChEMBL. 20594847
IC50 (binding) = 0.547 uM Inhibition of JNK2 ChEMBL. 20594847
IC50 (binding) = 0.875 uM Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis ChEMBL. 20594847
IC50 (functional) = 2.359 uM Antiinflammatory activity against LPS-induced TNFalpha release in human PBMC preincubated for 30 mins measured after 3 hrs of LPS stimulation ChEMBL. 20594847

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20594847

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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