Detailed information for compound 1827772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.479 | Formula: C21H22FN3O6S
  • H donors: 2 H acceptors: 4 LogP: 2.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNS(=O)(=O)Nc1cccc(c1)Cc1c(=O)oc2c(c1C)cc(c(c2)OC(=O)N(C)C)F
  • InChi: 1S/C21H22FN3O6S/c1-12-15-10-17(22)19(31-21(27)25(3)4)11-18(15)30-20(26)16(12)9-13-6-5-7-14(8-13)24-32(28,29)23-2/h5-8,10-11,23-24H,9H2,1-4H3
  • InChiKey: OSMXIWIVFANEIY-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 kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania braziliensis mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Giardia lamblia Kinase, STE STE20 Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 1, putative Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma mansoni protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus multilocularis dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Cryptosporidium parvum protein kinase NPK2 Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania infantum mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans member of the HOG1 MAPK cascade Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma congolense mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 2, putative Get druggable targets OG5_127304 All targets in OG5_127304
Cryptosporidium hominis protein kinase NPK2 (EC 2.7.1.-) Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus granulosus dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania mexicana protein kinase, putative,mitogen activated protein kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania donovani mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei gambiense protein kinase, putative,MAP kinase kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0371 0.1255 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0371 0.1255 1
Brugia malayi FXNA 0.0371 0.1255 0.1255
Brugia malayi leucyl aminopeptidase 0.0371 0.1255 0.1255
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0371 0.1255 0.1255
Schistosoma mansoni Fxna peptidase (M28 family) 0.0371 0.1255 0.1255
Loa Loa (eye worm) hypothetical protein 0.0371 0.1255 0.1255
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0371 0.1255 0.1255
Trypanosoma cruzi glutaminyl cyclase, putative 0.0371 0.1255 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0371 0.1255 0.1255
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0371 0.1255 1
Leishmania major hypothetical protein, conserved 0.0371 0.1255 1
Toxoplasma gondii peptidase, M28 family protein 0.0371 0.1255 0.5
Mycobacterium ulcerans hypothetical protein 0.0371 0.1255 0.5
Brugia malayi nicalin 0.0371 0.1255 0.1255
Loa Loa (eye worm) leucyl aminopeptidase 0.0371 0.1255 0.1255
Trichomonas vaginalis conserved hypothetical protein 0.0371 0.1255 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.1255 0.1255
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0371 0.1255 0.1255
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0371 0.1255 0.1255
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.2329 1 1
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.2329 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0371 0.1255 1
Mycobacterium tuberculosis Conserved protein 0.0371 0.1255 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0371 0.1255 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0371 0.1255 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0371 0.1255 0.1255
Leishmania major glutaminyl cyclase, putative 0.0371 0.1255 1
Loa Loa (eye worm) hypothetical protein 0.2329 1 1
Giardia lamblia Kinase, STE STE20 0.009 0 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.2329 1 1
Toxoplasma gondii hypothetical protein 0.0371 0.1255 0.5
Loa Loa (eye worm) hypothetical protein 0.0371 0.1255 0.1255
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0371 0.1255 0.1255
Trypanosoma brucei glutaminyl cyclase, putative 0.0371 0.1255 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.1255 0.1255
Schistosoma mansoni nicalin (M28 family) 0.0371 0.1255 0.1255
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.2329 1 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 99 uM.hr AUC (0 to 24 hrs) in BALB-nu/nu mouse at 100 mg/kg, po by LC-MS/MS analysis ChEMBL. 24900605
CL (ADMET) = 13 ml/min/mg Clearance in human liver microsomes at 5 uM by LC-MS/MS analysis ChEMBL. 24900605
IC50 (binding) Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay ChEMBL. 24900605
IC50 (functional) = 22 nM Antiproliferative activity against human HCT116 cells assessed as cell viability after 96 hrs by cell counting kit-8 assay ChEMBL. 24900605
IC50 (binding) = 64 nM Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay ChEMBL. 24900605

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24900605

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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