Detailed information for compound 1596791

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.449 | Formula: C22H22N6O2
  • H donors: 4 H acceptors: 4 LogP: 0.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCC2(c3c1cc([nH]3)c1ccnc(c1)NC(=O)c1ccccn1)CCCNC2
  • InChi: 1S/C22H22N6O2/c29-20-15-11-17(27-19(15)22(13-26-20)6-3-7-23-12-22)14-5-9-25-18(10-14)28-21(30)16-4-1-2-8-24-16/h1-2,4-5,8-11,23,27H,3,6-7,12-13H2,(H,26,29)(H,25,28,30)
  • InChiKey: BPABKQIJZOOSGR-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 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
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative 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

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 family S9 non peptidase ue (S09 family) 0.0498 0.1027 0.1027
Schistosoma mansoni acetylcholinesterase 0.0498 0.1027 0.1027
Echinococcus granulosus para nitrobenzyl esterase 0.0498 0.1027 0.1027
Loa Loa (eye worm) hypothetical protein 0.0498 0.1027 0.1027
Loa Loa (eye worm) hypothetical protein 0.2945 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0498 0.1027 0.1027
Trichomonas vaginalis spcc417.12 protein, putative 0.0498 0.1027 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0498 0.1027 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0498 0.1027 0.1027
Brugia malayi Carboxylesterase family protein 0.0498 0.1027 0.1027
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2945 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0498 0.1027 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0498 0.1027 0.1027
Onchocerca volvulus 0.0498 0.1027 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0498 0.1027 0.1027
Echinococcus granulosus carboxylesterase 5A 0.2945 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0498 0.1027 0.1027
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0498 0.1027 0.5
Onchocerca volvulus 0.0498 0.1027 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0498 0.1027 0.1027
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0498 0.1027 0.1027
Loa Loa (eye worm) hypothetical protein 0.0498 0.1027 0.1027
Echinococcus multilocularis neuroligin 0.0498 0.1027 0.1027
Echinococcus multilocularis carboxylesterase 5A 0.2945 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0498 0.1027 0.5
Onchocerca volvulus 0.0498 0.1027 0.5
Schistosoma mansoni gliotactin 0.0498 0.1027 0.1027
Onchocerca volvulus 0.0498 0.1027 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.2945 1 1
Brugia malayi Carboxylesterase family protein 0.2945 1 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.1027 0.1027
Loa Loa (eye worm) hypothetical protein 0.2945 1 1
Echinococcus granulosus acetylcholinesterase 0.2945 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0498 0.1027 0.1027
Loa Loa (eye worm) hypothetical protein 0.0498 0.1027 0.1027
Echinococcus multilocularis acetylcholinesterase 0.2945 1 1
Brugia malayi Carboxylesterase family protein 0.0498 0.1027 0.1027
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0498 0.1027 0.5
Loa Loa (eye worm) hypothetical protein 0.0498 0.1027 0.1027
Echinococcus granulosus acetylcholinesterase 0.2945 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0498 0.1027 0.1027
Echinococcus multilocularis acetylcholinesterase 0.2945 1 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.1027 0.1027
Brugia malayi hypothetical protein 0.0498 0.1027 0.1027
Brugia malayi Carboxylesterase family protein 0.0498 0.1027 0.1027
Onchocerca volvulus 0.0498 0.1027 0.5
Loa Loa (eye worm) carboxylesterase 0.0498 0.1027 0.1027
Loa Loa (eye worm) carboxylesterase 0.0498 0.1027 0.1027
Loa Loa (eye worm) carboxylesterase 0.2945 1 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.1027 0.1027
Echinococcus granulosus neuroligin 0.0498 0.1027 0.1027
Brugia malayi Carboxylesterase family protein 0.0498 0.1027 0.1027

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 4.2 nM Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay ChEMBL. 22119462
EC50 (functional) = 0.13 uM Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30 mins prior to LPS-induction measured after 4 hrs by ELISA ChEMBL. 22119462
EC50 (functional) = 0.48 uM Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated for 30 mins prior to LPS-induction measured after 4 hrs by ELISA ChEMBL. 22119462
EC50 (binding) = 0.66 uM Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay ChEMBL. 22119462

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22119462

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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