Detailed information for compound 1633838

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 701.814 | Formula: C35H54F3N3O8
  • H donors: 2 H acceptors: 5 LogP: 4.55 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](OCCCC[C@@H](O2)C)CN(C(=O)CCC(F)(F)F)C)[C@@H](CO)C
  • InChi: 1S/C35H54F3N3O8/c1-6-47-33(45)14-9-7-8-13-31(43)39-27-15-16-29-28(20-27)34(46)41(25(3)23-42)21-24(2)30(48-19-11-10-12-26(4)49-29)22-40(5)32(44)17-18-35(36,37)38/h15-16,20,24-26,30,42H,6-14,17-19,21-23H2,1-5H3,(H,39,43)/t24-,25-,26+,30-/m1/s1
  • InChiKey: OLIRJMRPNJAAHM-CPBHOCDRSA-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 Ras and Rab interactor 1 No references
Homo sapiens ABL proto-oncogene 1, non-receptor tyrosine kinase No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tyrosine protein kinase ABL1 Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase ABL1, putative Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum expressed protein Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum expressed protein Get druggable targets OG5_131234 All targets in OG5_131234
Brugia malayi Tyrosine-protein kinase abl-1 Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase Abl Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Tyrosine-protein kinase transforming protein Abl, putative Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Tyrosine-protein kinase transforming protein Abl, putative Get druggable targets OG5_131234 All targets in OG5_131234
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131234 All targets in OG5_131234
Loa Loa (eye worm) TK/ABL protein kinase Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus granulosus tyrosine protein kinase ABL1 Get druggable targets OG5_131234 All targets in OG5_131234
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
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0007 0 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0008 0.0014 0.0014
Plasmodium vivax hypothetical protein, conserved 0.0007 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0788 1 1
Echinococcus multilocularis NCK adaptor protein 0.0007 0.0001 0.0001
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.0014 0.0014
Plasmodium vivax protein kinase domain containing protein 0.0007 0 0.5
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0007 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0788 1 1
Plasmodium vivax serine/threonine kinase-1, putative 0.0007 0 0.5
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Plasmodium vivax protein kinase domain containing protein 0.0007 0 0.5
Echinococcus granulosus growth factor receptor bound protein 2 0.0007 0.0001 0.0001
Entamoeba histolytica protein kinase, putative 0.0011 0.0047 1
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase A PknA (protein kinase A) (STPK A) 0.0007 0 0.5
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Schistosoma mansoni growth factor receptor-bound protein 0.0007 0.0001 0.0001
Schistosoma mansoni tyrosine kinase 0.0008 0.0014 0.0014
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0008 0.0013 0.0013
Plasmodium vivax protein kinase Crk2 0.0007 0 0.5
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0007 0 0.5
Plasmodium vivax calcium-dependent protein kinase, putative 0.0007 0 0.5
Schistosoma mansoni nck2/grb4 0.0007 0.0001 0.0001
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0007 0.0001 0.0001
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Brugia malayi Sex muscle abnormal protein 5 0.0007 0.0001 0.0001
Plasmodium vivax unspecified product 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.0014 0.0014
Plasmodium vivax CDK-related protein kinase 6, putative 0.0007 0 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0788 1 1
Plasmodium vivax serine/threonine-protein kinase 2, putative 0.0007 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0788 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0008 0.0014 0.0014
Echinococcus multilocularis mitogen activated protein kinase 3 0.0788 1 1
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0007 0 0.5
Plasmodium vivax protein kinase domain containing protein 0.0007 0 0.5
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0008 0.0013 0.0013
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.0014 0.0014
Mycobacterium ulcerans serine/threonine-protein kinase a PknA 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0008 0.0014 0.0014
Plasmodium vivax NIMA-related protein kinase (Pfnek-1), putative 0.0007 0 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.0014 0.0014
Echinococcus granulosus tyrosine protein kinase Lyn 0.0015 0.0105 0.0105
Brugia malayi Tyrosine-protein kinase abl-1 0.0154 0.1879 0.1879
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0008 0.0013 0.0013
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0788 1 1
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Leishmania major protein kinase, putative 0.0008 0.0013 0.0013
Plasmodium vivax 3-phosphoinositide dependent protein kinase-1, putative 0.0007 0 0.5
Mycobacterium ulcerans membrane-anchored serine/threonine-protein kinase 0.0007 0 0.5
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0007 0 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0254 0.3158 0.3158
Mycobacterium leprae PROBABLE TRANSMEMBRANE SERINE/THREONINE-PROTEIN KINASE L PKNL (PROTEIN KINASE L) (STPK L) 0.0007 0 0.5
Plasmodium vivax serine/threonine-protein kinase Nek1, putative 0.0007 0 0.5
Plasmodium vivax eukaryotic translation initiation factor 2-alpha kinase, putative 0.0007 0 0.5
Plasmodium vivax tyrosine kinase-like protein, putative 0.0007 0 0.5
Mycobacterium ulcerans anchored-membrane serine/threonine-protein kinase PknF 0.0007 0 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.0254 0.3158 0.3158
Plasmodium vivax cyclin g-associated kinase, putative 0.0007 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0008 0.0013 0.0013
Echinococcus granulosus mitogen activated protein kinase 3 0.0788 1 1
Mycobacterium ulcerans serine/threonine-protein kinase transcriptional regulatory protein PknK_2 0.0007 0 0.5
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Plasmodium vivax protein kinase domain containing protein 0.0007 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0788 1 1
Trypanosoma brucei protein kinase, putative 0.0008 0.0013 0.0013
Mycobacterium ulcerans Ser/Thr protein kinase 0.0007 0 0.5
Mycobacterium tuberculosis Probable transmembrane serine/threonine-protein kinase E PknE (protein kinase E) (STPK E) 0.0007 0 0.5
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0007 0 0.5
Trypanosoma brucei protein kinase, putative 0.0788 1 1
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.0007 0 0.5
Mycobacterium ulcerans transmembrane serine/threonine-protein kinase PknQ 0.0007 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0007 0 0.5
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0007 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0788 1 1
Mycobacterium tuberculosis Anchored-membrane serine/threonine-protein kinase PknF (protein kinase F) (STPK F) 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0008 0.0014 0.0014
Plasmodium vivax calcium-dependent protein kinase 6, putative 0.0007 0 0.5
Mycobacterium tuberculosis Serine/threonine-protein kinase PknG (protein kinase G) (STPK G) 0.0007 0 0.5
Plasmodium vivax EKC/KEOPS complex subunit BUD32, putative 0.0007 0 0.5
Brugia malayi SRC-1 0.0008 0.0014 0.0014
Chlamydia trachomatis serine/threonine protein kinase 0.0007 0 0.5
Chlamydia trachomatis serine/threonine protein kinase 0.0007 0 0.5
Loa Loa (eye worm) SRC-1 0.0008 0.0014 0.0014
Trichomonas vaginalis CMGC family protein kinase 0.0788 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0788 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.0014 0.0014
Echinococcus granulosus activin receptor type 0.0008 0.0013 0.0013
Plasmodium vivax calcium-dependent protein kinase, putative 0.0007 0 0.5
Brugia malayi Variant SH3 domain containing protein 0.0007 0.0001 0.0001
Schistosoma mansoni tyrosine kinase 0.025 0.3112 0.3112
Mycobacterium ulcerans serine/threonine-protein kinase PknG 0.0007 0 0.5
Plasmodium vivax serine/threonine protein kinase VPS15, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.1141 0.1141
Loa Loa (eye worm) hypothetical protein 0.0007 0.0001 0.0001
Mycobacterium ulcerans serine/threonine-protein kinase PknF_2 0.0007 0 0.5
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0008 0.0014 0.0014
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0007 0.0001 0.0001
Brugia malayi Variant SH3 domain containing protein 0.0007 0.0001 0.0001
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0008 0.0014 0.0014
Echinococcus multilocularis growth factor receptor bound protein 2 0.0007 0.0001 0.0001
Echinococcus granulosus c src tyrosine kinase 0.0008 0.0014 0.0014
Plasmodium vivax hypothetical protein, conserved 0.0007 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0788 1 1
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0007 0 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.0007 0 0.5
Schistosoma mansoni tyrosine kinase 0.0008 0.0014 0.0014
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0254 0.3158 0.3158
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.0014 0.0014
Onchocerca volvulus 0.0011 0.0045 1
Plasmodium vivax protein kinase domain containing protein 0.0007 0 0.5
Plasmodium falciparum protein kinase, putative 0.0008 0.0013 1
Schistosoma mansoni tyrosine kinase 0.0008 0.0014 0.0014
Plasmodium vivax cdc2-related protein kinase 1, putative 0.0007 0 0.5
Plasmodium vivax serine/threonine-protein kinase PRP4K, putative 0.0007 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0788 1 1
Plasmodium vivax mitogen-activated protein kinase 1, putative 0.0007 0 0.5
Mycobacterium ulcerans Ser/Thr protein kinase 0.0007 0 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0008 0.0014 0.0014
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0788 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0008 0.0014 0.0014
Plasmodium vivax cdc2-like protein kinase, putative 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0008 0.0014 0.0014
Schistosoma mansoni protein kinase 0.0008 0.0013 0.0013
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0008 0.0014 0.0014
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0008 0.0013 0.0013
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0007 0 0.5
Schistosoma mansoni protein kinase 0.0008 0.0013 0.0013
Trichomonas vaginalis CMGC family protein kinase 0.0788 1 1
Plasmodium vivax serine/threonine protein kinase, FIKK family 0.0007 0 0.5
Mycobacterium tuberculosis Probable transmembrane serine/threonine-protein kinase I PknI (protein kinase I) (STPK I) (phosphorylase B kinase kinase) (hydro 0.0007 0 0.5
Mycobacterium ulcerans serine/threonine-protein kinase transcriptional regulatory protein PknK_3 0.0007 0 0.5
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0008 0.0013 0.2808
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0788 1 1
Plasmodium vivax calcium-dependent protein kinase 7, putative 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0008 0.0014 0.0014
Plasmodium vivax serine/threonine protein kinase, putative 0.0007 0 0.5
Schistosoma mansoni adapter molecule crk 0.0007 0.0001 0.0001
Plasmodium vivax tyrosine kinase-like protein, putative 0.0007 0 0.5
Echinococcus granulosus NCK adaptor protein 0.0007 0.0001 0.0001
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0007 0 0.5
Mycobacterium ulcerans Ser/Thr protein kinase 0.0007 0 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0788 1 1
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0008 0.0013 0.0013
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase A PknA (protein kinase A) (STPK A) 0.0007 0 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0103 0.1233 0.1233
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0008 0.0014 0.0014
Schistosoma mansoni protein kinase 0.0008 0.0013 0.0013
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0007 0.0001 0.0001
Mycobacterium tuberculosis Probable transmembrane serine/threonine-protein kinase H PknH (protein kinase H) (STPK H) 0.0007 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0788 1 1
Plasmodium vivax serine/threonine-protein kinase Nek1, putative 0.0007 0 0.5
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.0007 0 0.5
Echinococcus multilocularis activin receptor type 0.0008 0.0013 0.0013
Echinococcus multilocularis tyrosine protein kinase Abl 0.0103 0.1233 0.1233
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0011 0.0047 1
Chlamydia trachomatis serine/threonine-protein kinase 0.0007 0 0.5
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0007 0 0.5
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0007 0 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0788 1 1
Mycobacterium ulcerans Ser/Thr protein kinase 0.0007 0 0.5
Schistosoma mansoni tyrosine kinase 0.0008 0.0014 0.0014
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0007 0 0.5
Plasmodium vivax protein kinase, putative 0.0007 0 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0008 0.0014 0.0014
Schistosoma mansoni growth factor receptor-bound protein 0.0007 0.0001 0.0001
Plasmodium vivax casein kinase 1, putative 0.0007 0 0.5
Mycobacterium tuberculosis Serine/threonine-protein kinase transcriptional regulatory protein PknK (protein kinase K) (STPK K) 0.0007 0 0.5
Plasmodium vivax protein kinase domain containing protein 0.0007 0 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0008 0.0014 0.0014
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0007 0 0.5
Plasmodium vivax serine/threonine-protein kinase NEK4, putative 0.0007 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.59 uM PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay for inhibitors of the interaction of the Ras and Rab interactor 1 protein (Rin1) and the c-abl oncogene 1, non-receptor tyrosine kinase (Abl). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.