Detailed information for compound 1565525

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.531 | Formula: C22H26N4O5S
  • H donors: 3 H acceptors: 3 LogP: 3.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(CC1)C(=O)c1cc(sc1NC(=O)Nc1ccc2c(c1)OCO2)C(C)(C)C
  • InChi: 1S/C22H26N4O5S/c1-22(2,3)17-11-14(20(28)26-8-6-18(27)23-7-9-26)19(32-17)25-21(29)24-13-4-5-15-16(10-13)31-12-30-15/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,27)(H2,24,25,29)
  • InChiKey: VLRCGUBMGVVHOE-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 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
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 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0224 0.3061 0.3061
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0018 0.0101 0.0289
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.2032 0.5803
Brugia malayi RNA binding protein 0.0254 0.3501 0.3501
Schistosoma mansoni tar DNA-binding protein 0.0254 0.3501 0.5157
Brugia malayi N-terminal motif family protein 0.0176 0.2372 0.2372
Echinococcus multilocularis isocitrate dehydrogenase 0.0144 0.192 0.5484
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0144 0.192 0.9227
Brugia malayi Probable isocitrate dehydrogenase 0.0018 0.0101 0.0101
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0144 0.192 0.9422
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0144 0.192 1
Brugia malayi hypothetical protein 0.0033 0.0327 0.0327
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0144 0.192 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0707 1 1
Brugia malayi TAR-binding protein 0.0254 0.3501 0.3501
Echinococcus multilocularis tar DNA binding protein 0.0254 0.3501 1
Loa Loa (eye worm) hypothetical protein 0.0484 0.6788 0.6788
Loa Loa (eye worm) hypothetical protein 0.0176 0.2372 0.2372
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.2032 0.5803
Schistosoma mansoni tar DNA-binding protein 0.0254 0.3501 0.5157
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0224 0.3061 0.8744
Echinococcus multilocularis GPCR, family 2 0.0224 0.3061 0.8744
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0018 0.0101 0.0101
Schistosoma mansoni hypothetical protein 0.0224 0.3061 0.451
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0144 0.192 0.9227
Toxoplasma gondii isocitrate dehydrogenase 0.0144 0.192 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0144 0.192 0.5484
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0018 0.0101 0.0101
Schistosoma mansoni unc-13 (munc13) 0.0018 0.0101 0.0149
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.2032 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0224 0.3061 0.8744
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.2032 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0018 0.0101 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0144 0.192 0.2828
Schistosoma mansoni tar DNA-binding protein 0.0254 0.3501 0.5157
Loa Loa (eye worm) TAR-binding protein 0.0254 0.3501 0.3501
Entamoeba histolytica tartrate dehydrogenase, putative 0.0018 0.0101 0.5
Schistosoma mansoni hypothetical protein 0.0224 0.3061 0.451
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0018 0.0101 0.0149
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0224 0.3061 0.8744
Schistosoma mansoni hypothetical protein 0.0224 0.3061 0.451
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0144 0.192 0.9227
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0254 0.3501 0.3501
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0181 0.0517
Brugia malayi photoreceptor-specific nuclear receptor 0.0255 0.3513 0.3513
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0224 0.3061 0.8744
Schistosoma mansoni tar DNA-binding protein 0.0254 0.3501 0.5157
Echinococcus granulosus tar DNA binding protein 0.0254 0.3501 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0144 0.192 0.5484
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0707 1 1
Brugia malayi hypothetical protein 0.0052 0.0589 0.0589
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0018 0.0101 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0018 0.0101 0.0289
Schistosoma mansoni hypothetical protein 0.0484 0.6788 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.2032 0.2032
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0144 0.192 0.5484
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0144 0.192 0.5484
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.2032 0.5803
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.2032 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0018 0.0101 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0018 0.0101 0.0289
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0224 0.3061 0.3061
Loa Loa (eye worm) hypothetical protein 0.0707 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.0018 0.0101 0.0101
Brugia malayi RNA recognition motif domain containing protein 0.0254 0.3501 0.3501
Loa Loa (eye worm) isocitrate dehydrogenase 0.0144 0.192 0.192
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0144 0.192 0.5484
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.2372 1
Echinococcus granulosus GPCR family 2 0.0224 0.3061 0.8744
Brugia malayi P38 map kinase family protein 2 0.0152 0.2032 0.2032
Schistosoma mansoni hypothetical protein 0.0023 0.0181 0.0267
Loa Loa (eye worm) RNA binding protein 0.0254 0.3501 0.3501
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0144 0.192 0.9227
Loa Loa (eye worm) hypothetical protein 0.0018 0.0101 0.0101
Schistosoma mansoni isocitrate dehydrogenase 0.0018 0.0101 0.0149
Loa Loa (eye worm) hypothetical protein 0.0255 0.3513 0.3513
Loa Loa (eye worm) hypothetical protein 0.0224 0.3061 0.3061
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.2032 0.5803
Brugia malayi Isocitrate dehydrogenase 0.0144 0.192 0.192
Toxoplasma gondii isocitrate dehydrogenase 0.0144 0.192 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0589 0.0589
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0181 0.0517
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0018 0.0101 0.5
Leishmania major hypothetical protein, conserved 0.0052 0.0589 0.2526
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.2032 1
Brugia malayi isocitrate dehydrogenase 0.0144 0.192 0.192
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0018 0.0101 0.0101
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0018 0.0101 0.0289
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.2032 0.5803
Schistosoma mansoni hypothetical protein 0.0224 0.3061 0.451
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0144 0.192 1
Schistosoma mansoni tar DNA-binding protein 0.0254 0.3501 0.5157
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.2032 0.5803
Brugia malayi latrophilin 2 splice variant baaae 0.0484 0.6788 0.6788
Brugia malayi Latrophilin receptor protein 2 0.0224 0.3061 0.3061
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0018 0.0101 0.0101

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.022 uM Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 substrate preincubated for 20 mins before substrate addition measured after 70 mins by liquid scintillation counter ChEMBL. 22014550
IC50 (functional) = 0.23 uM Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 1 hr before LPS challenge measured after 3 hrs by ELISA ChEMBL. 22014550

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22014550

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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