Detailed information for compound 1084113

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.426 | Formula: C22H20FN5O
  • H donors: 2 H acceptors: 3 LogP: 1.58 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CC2(C1)CNC(=O)c1c2[nH]c2c1CCc1c2cc(nc1)c1ccc(nc1)F
  • InChi: 1S/C22H20FN5O/c1-28-10-22(11-28)9-26-21(29)18-14-4-2-12-7-24-16(13-3-5-17(23)25-8-13)6-15(12)19(14)27-20(18)22/h3,5-8,27H,2,4,9-11H2,1H3,(H,26,29)
  • InChiKey: PSLJFZFZLOVUSG-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-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
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
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
Echinococcus multilocularis 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
Brugia malayi map kinase activated protein kinase protein 2 0.0217 0.306 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0194 0.4894
Loa Loa (eye worm) hypothetical protein 0.0013 0.0007 0.0024
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0194 0.4894
Echinococcus multilocularis lamin 0.0027 0.0213 0.0206
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0194 0.4894
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0097 0.1255 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1177 0.1171
Schistosoma mansoni serine/threonine protein kinase 0.0217 0.306 0.3051
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0391 0.0384
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0383 1
Schistosoma mansoni hypothetical protein 0.0034 0.0318 0.0307
Loa Loa (eye worm) hypothetical protein 0.0025 0.0194 0.0633
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0383 0.2985
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0391 0.0384
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0087 0.1111 0.8837
Schistosoma mansoni hypothetical protein 0.0016 0.0048 0.0036
Echinococcus granulosus lamin dm0 0.0027 0.0213 0.0206
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1177 0.3823
Schistosoma mansoni lamin 0.0027 0.0213 0.0201
Trichomonas vaginalis glutathione reductase, putative 0.0013 0.0012 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0013 0.0012 0.5
Trypanosoma brucei trypanothione reductase 0.0038 0.0383 1
Leishmania major hypothetical protein, conserved 0.0025 0.0194 0.4894
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0217 0.306 0.3055
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0013 0.0012 0.0005
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0383 0.1252
Loa Loa (eye worm) hypothetical protein 0.0049 0.0551 0.1801
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0194 0.4894
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0551 0.1801
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0048 0.0118
Mycobacterium tuberculosis Probable reductase 0.0087 0.1111 0.8837
Schistosoma mansoni hypothetical protein 0.0016 0.0048 0.0036
Toxoplasma gondii thioredoxin reductase 0.0038 0.0383 1
Echinococcus granulosus GPCR family 2 0.0016 0.0048 0.0041
Plasmodium falciparum glutathione reductase 0.0038 0.0383 1
Leishmania major trypanothione reductase 0.0038 0.0383 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0048 0.0118
Onchocerca volvulus 0.0027 0.0213 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1177 0.3847
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0028 0.0054
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0194 0.4894
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1177 0.1166
Echinococcus granulosus lamin 0.0027 0.0213 0.0206
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0028 0.0093
Brugia malayi hypothetical protein 0.0025 0.0194 0.0596
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0217 0.306 0.3055
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0097 0.1255 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1177 0.1171
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.1255 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0087 0.1111 0.8837
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0318 0.1004
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0013 0.0012 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0048 0.0157
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0213 0.0697
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0383 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0048 0.0041
Plasmodium vivax glutathione reductase, putative 0.0038 0.0383 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0206 0.0673
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0087 0.1111 0.8837
Loa Loa (eye worm) glutathione reductase 0.0038 0.0383 0.1252
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1177 0.1166
Treponema pallidum NADH oxidase 0.0013 0.0012 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0.0012 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0097 0.1255 1
Brugia malayi Thioredoxin reductase 0.0038 0.0383 0.1218
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0.0012 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0318 0.104
Mycobacterium tuberculosis Probable dehydrogenase 0.0087 0.1111 0.8837
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0048 0.0041
Brugia malayi hypothetical protein 0.0016 0.006 0.0156
Schistosoma mansoni hypothetical protein 0.0016 0.0048 0.0036
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0551 0.1768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1177 0.1171
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0013 0.0012 0.5
Brugia malayi glutathione reductase 0.0038 0.0383 0.1218
Trichomonas vaginalis mercuric reductase, putative 0.0013 0.0012 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0048 0.0036
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0551 0.1768
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0048 0.0157
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0048 0.0041
Schistosoma mansoni intermediate filament proteins 0.0027 0.0213 0.0201
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0213 0.0697
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1177 0.1166
Echinococcus multilocularis GPCR, family 2 0.0016 0.0048 0.0041
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0.0012 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0087 0.1111 0.8837
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0217 0.306 1
Schistosoma mansoni lamin 0.0027 0.0213 0.0201
Echinococcus multilocularis lamin dm0 0.0027 0.0213 0.0206
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0013 0.0012 0.0005
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0213 0.066
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0194 0.4894
Echinococcus multilocularis microtubule associated protein 2 0.0683 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0194 0.4894
Echinococcus multilocularis musashi 0.0027 0.0213 0.0206
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0.0012 0.5
Brugia malayi intermediate filament protein 0.0027 0.0213 0.066
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1177 0.1171
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0048 0.0041
Schistosoma mansoni microtubule-associated protein tau 0.0683 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0213 0.0697
Plasmodium falciparum thioredoxin reductase 0.0038 0.0383 1
Onchocerca volvulus 0.0027 0.0213 0.5
Echinococcus granulosus intermediate filament protein 0.0027 0.0213 0.0206

Activities

Activity type Activity value Assay description Source Reference
Cp (ADMET) = 0.6 uM Plasma concentration in OF1 mouse at 100 mg/kg, po ChEMBL. 20591669
IC50 (binding) < 0.003 uM Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis ChEMBL. 20591669
IC50 (functional) = 0.1 uM Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 mins measured after 3 hrs of LPS stimulation ChEMBL. 20591669
IC50 (binding) = 1.2 uM Inhibition of MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis ChEMBL. 20591669
Inhibition (functional) = 26 % Inhibition of LPS-induced TNFalpha production in OF1 mouse at 100 mg/kg, po after 1 hr by ELISA ChEMBL. 20591669

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20591669

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.