Detailed information for compound 145636

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.556 | Formula: C27H30FN5O5
  • H donors: 1 H acceptors: 3 LogP: 2.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)c1noc(c1)CN1CCN(CC1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C
  • InChi: 1S/C27H30FN5O5/c1-18(34)29-15-23-17-33(27(35)37-23)20-6-7-26(24(28)13-20)32-10-8-31(9-11-32)16-22-14-25(30-38-22)19-4-3-5-21(12-19)36-2/h3-7,12-14,23H,8-11,15-17H2,1-2H3,(H,29,34)/t23-/m0/s1
  • InChiKey: OREXFCFXJSNMOW-QHCPKHFHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) nuclear factor I 0.0018 0.0101 0.0101
Brugia malayi Probable isocitrate dehydrogenase 0.0024 0.0164 0.0164
Echinococcus multilocularis isocitrate dehydrogenase 0.0194 0.2265 0.458
Schistosoma mansoni hypothetical protein 0.0045 0.0429 0.0632
Onchocerca volvulus 0.0255 0.3018 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0013 0.0038 0.0077
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0045 0.0429 0.0868
Loa Loa (eye worm) isocitrate dehydrogenase 0.0194 0.2265 0.2265
Schistosoma mansoni isocitrate dehydrogenase 0.0024 0.0164 0.0242
Schistosoma mansoni smad1 5 8 and 0.0033 0.0285 0.0419
Schistosoma mansoni hypothetical protein 0.026 0.3078 0.4529
Schistosoma mansoni hypothetical protein 0.0036 0.0321 0.0473
Schistosoma mansoni growth factor receptor-bound protein 0.0012 0.0017 0.0026
Brugia malayi RNA recognition motif domain containing protein 0.0396 0.4762 0.4762
Brugia malayi MH2 domain containing protein 0.0033 0.0285 0.0285
Toxoplasma gondii isocitrate dehydrogenase 0.0194 0.2265 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0285 0.0576
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0194 0.2265 1
Schistosoma mansoni tyrosine kinase 0.0013 0.0038 0.0056
Loa Loa (eye worm) hypothetical protein 0.0015 0.0058 0.0058
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0194 0.2265 1
Echinococcus multilocularis Smad4 0.0033 0.0285 0.0576
Schistosoma mansoni smad 0.0015 0.0058 0.0085
Schistosoma mansoni tar DNA-binding protein 0.0396 0.4762 0.7008
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0013 0.0038 0.0077
Leishmania major hypothetical protein, conserved 0.01 0.1113 0.4514
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0098 0.1081 0.2185
Schistosoma mansoni hypothetical protein 0.0561 0.6796 1
Loa Loa (eye worm) RasGEF domain-containing protein 0.0012 0.0021 0.0021
Schistosoma mansoni tyrosine kinase 0.0013 0.0038 0.0056
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0013 0.0038 0.0077
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0017
Brugia malayi MH2 domain containing protein 0.0489 0.5908 0.5908
Schistosoma mansoni adapter molecule crk 0.0012 0.0017 0.0026
Brugia malayi Sex muscle abnormal protein 5 0.0012 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.01 0.1113 0.1113
Loa Loa (eye worm) hypothetical protein 0.026 0.3078 0.3078
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0024 0.0164 0.0164
Loa Loa (eye worm) RNA binding protein 0.0396 0.4762 0.4762
Echinococcus granulosus tyrosine protein kinase Lyn 0.0013 0.0038 0.0077
Echinococcus multilocularis GPCR, family 2 0.026 0.3078 0.6223
Toxoplasma gondii LsmAD domain-containing protein 0.01 0.1113 0.4912
Echinococcus granulosus tyrosine protein kinase ABL1 0.0411 0.4946 1
Brugia malayi RasGEF domain containing protein 0.0012 0.0021 0.0021
Brugia malayi MH2 domain containing protein 0.0015 0.0058 0.0058
Schistosoma mansoni hypothetical protein 0.026 0.3078 0.4529
Echinococcus granulosus tyrosine protein kinase Fyn 0.0013 0.0038 0.0077
Brugia malayi Smad1 0.0033 0.0285 0.0285
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0024 0.0164 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0194 0.2265 0.458
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0194 0.2265 1
Brugia malayi mothers against decapentaplegic homolog 3 0.0015 0.0058 0.0058
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0194 0.2265 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.2437 0.2437
Echinococcus multilocularis tyrosine protein kinase Abl 0.0167 0.1942 0.3926
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0013 0.0038 0.0077
Echinococcus granulosus tar DNA binding protein 0.0396 0.4762 0.9629
Echinococcus multilocularis smad 0.0033 0.0285 0.0576
Loa Loa (eye worm) hypothetical protein 0.0093 0.1023 0.1023
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0194 0.2265 1
Schistosoma mansoni tyrosine kinase 0.0013 0.0038 0.0056
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0045 0.0429 0.0868
Schistosoma mansoni tyrosine kinase 0.0013 0.0038 0.0056
Echinococcus multilocularis mothers against decapentaplegic 2 0.0015 0.0058 0.0117
Echinococcus multilocularis growth factor receptor bound protein 2 0.0012 0.0017 0.0035
Echinococcus granulosus mothers against decapentaplegic 2 0.0015 0.0058 0.0117
Echinococcus granulosus tyrosine protein kinase Src42A 0.0013 0.0038 0.0077
Brugia malayi Latrophilin receptor protein 2 0.026 0.3078 0.3078
Loa Loa (eye worm) TAR-binding protein 0.0396 0.4762 0.4762
Loa Loa (eye worm) hypothetical protein 0.0024 0.0164 0.0164
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.026 0.3078 0.6223
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0024 0.0164 0.0164
Brugia malayi hypothetical protein 0.01 0.1113 0.1113
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0013 0.0038 0.0077
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.026 0.3078 0.6223
Loa Loa (eye worm) MH2 domain-containing protein 0.0489 0.5908 0.5908
Entamoeba histolytica hypothetical protein 0.0036 0.0321 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0024 0.0164 0.0332
Loa Loa (eye worm) latrophilin receptor protein 2 0.026 0.3078 0.3078
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0194 0.2265 0.458
Schistosoma mansoni tar DNA-binding protein 0.0396 0.4762 0.7008
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0285 0.0576
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0194 0.2265 1
Loa Loa (eye worm) hypothetical protein 0.0561 0.6796 0.6796
Schistosoma mansoni Smad4 0.0015 0.0058 0.0085
Entamoeba histolytica hypothetical protein 0.0036 0.0321 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0013 0.0038 0.0077
Brugia malayi Pax transcription factor protein 2 0.0255 0.3018 0.3018
Loa Loa (eye worm) Smad1 0.0033 0.0285 0.0285
Entamoeba histolytica hypothetical protein 0.0036 0.0321 1
Schistosoma mansoni Smad4 0.0015 0.0058 0.0085
Echinococcus granulosus smad 0.0033 0.0285 0.0576
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0024 0.0164 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0249 0.2949 0.2949
Echinococcus granulosus tyrosine protein kinase Src64B 0.0013 0.0038 0.0077
Schistosoma mansoni hypothetical protein 0.026 0.3078 0.4529
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0024 0.0164 0.5
Brugia malayi Variant SH3 domain containing protein 0.0012 0.0017 0.0017
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0285 0.0285
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0013 0.0038 0.0056
Brugia malayi latrophilin 2 splice variant baaae 0.0561 0.6796 0.6796
Echinococcus granulosus c src tyrosine kinase 0.0013 0.0038 0.0077
Brugia malayi MH1 domain containing protein 0.0033 0.0285 0.0285
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0194 0.2265 0.458
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0321 0.0473
Schistosoma mansoni tyrosine kinase 0.0405 0.4873 0.7171
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0024 0.0164 0.0164
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0208 0.2437 0.8073
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0024 0.0164 0.0332
Echinococcus granulosus NCK adaptor protein 0.0012 0.0017 0.0035
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0013 0.0038 0.0077
Loa Loa (eye worm) nuclear hormone receptor 0.0093 0.1016 0.1016
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0013 0.0038 0.0077
Brugia malayi MH1 domain containing protein 0.0018 0.0101 0.0101
Brugia malayi isocitrate dehydrogenase 0.0194 0.2265 0.2265
Echinococcus granulosus GPCR family 2 0.026 0.3078 0.6223
Schistosoma mansoni growth factor receptor-bound protein 0.0012 0.0017 0.0026
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.026 0.3078 0.3078
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0013 0.0038 0.0077
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0285 0.0576
Loa Loa (eye worm) hypothetical protein 0.0018 0.0101 0.0101
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0013 0.0038 0.0077
Brugia malayi SRC-1 0.0013 0.0038 0.0038
Brugia malayi Variant SH3 domain containing protein 0.0012 0.0017 0.0017
Brugia malayi TAR-binding protein 0.0396 0.4762 0.4762
Brugia malayi Isocitrate dehydrogenase 0.0194 0.2265 0.2265
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0098 0.1081 0.2185
Echinococcus granulosus growth factor receptor bound protein 2 0.0012 0.0017 0.0035
Schistosoma mansoni smad1 5 8 and 0.0033 0.0285 0.0419
Brugia malayi Steroid receptor seven-up type 2 0.0098 0.1081 0.1081
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0024 0.0164 0.0332
Brugia malayi hypothetical protein 0.0065 0.0674 0.0674
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0285 0.0285
Brugia malayi Tyrosine-protein kinase abl-1 0.0167 0.1942 0.1942
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0285 0.0576
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.026 0.3078 0.6223
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0013 0.0038 0.0077
Echinococcus multilocularis NCK adaptor protein 0.0012 0.0017 0.0035
Brugia malayi Probable isocitrate dehydrogenase 0.0024 0.0164 0.0164
Brugia malayi N-terminal motif family protein 0.0208 0.2437 0.2437
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0194 0.2265 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0411 0.4946 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0396 0.4762 0.4762
Loa Loa (eye worm) hypothetical protein 0.0156 0.1798 0.1798
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0012 0.0017 0.0026
Loa Loa (eye worm) MH1 domain-containing protein 0.0015 0.0058 0.0058
Echinococcus granulosus tyrosine protein kinase Fyn 0.0013 0.0038 0.0077
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0194 0.2265 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0021 0.0021
Echinococcus multilocularis c src tyrosine kinase 0.0013 0.0038 0.0077
Loa Loa (eye worm) pax transcription factor protein 2 0.0255 0.3018 0.3018
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0285 0.0419
Loa Loa (eye worm) TK/ABL protein kinase 0.0411 0.4946 0.4946
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.026 0.3078 0.6223
Brugia malayi RNA binding protein 0.0396 0.4762 0.4762
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0012 0.0017 0.0017
Schistosoma mansoni Smad4 0.0033 0.0285 0.0419
Entamoeba histolytica hypothetical protein 0.0036 0.0321 1
Loa Loa (eye worm) hypothetical protein 0.082 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0194 0.2265 0.3333
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0321 0.065
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0015 0.0058 0.0191
Loa Loa (eye worm) SRC-1 0.0013 0.0038 0.0038
Schistosoma mansoni tar DNA-binding protein 0.0396 0.4762 0.7008
Brugia malayi MH1 domain containing protein 0.0018 0.0101 0.0101
Schistosoma mansoni tar DNA-binding protein 0.0396 0.4762 0.7008
Loa Loa (eye worm) MH2 domain-containing protein 0.0015 0.0058 0.0058
Echinococcus granulosus Smad4 0.0033 0.0285 0.0576
Schistosoma mansoni nck2/grb4 0.0012 0.0017 0.0026
Brugia malayi MH2 domain containing protein 0.0033 0.0285 0.0285
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0013 0.0038 0.0077
Brugia malayi MH1 domain containing protein 0.0033 0.0285 0.0285
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0024 0.0164 0.0332
Brugia malayi Calcitonin receptor-like protein seb-1 0.082 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0013 0.0038 0.0077
Schistosoma mansoni unc-13 (munc13) 0.0024 0.0164 0.0242
Echinococcus multilocularis mothers against decapentaplegic 6 0.0015 0.0058 0.0117
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0194 0.2265 0.458
Loa Loa (eye worm) pigment dispersing factor receptor c 0.082 1 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0024 0.0164 0.5
Schistosoma mansoni smad 0.0033 0.0285 0.0419
Schistosoma mansoni hypothetical protein 0.026 0.3078 0.4529
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0321 0.065
Loa Loa (eye worm) transcription factor SMAD2 0.0489 0.5908 0.5908
Echinococcus multilocularis tar DNA binding protein 0.0396 0.4762 0.9629
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0024 0.0164 0.0164
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0012 0.0017 0.0017
Brugia malayi hypothetical protein 0.0036 0.0321 0.0321
Toxoplasma gondii isocitrate dehydrogenase 0.0194 0.2265 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0013 0.0038 0.0077
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0024 0.0164 0.0242
Brugia malayi N-terminal motif family protein 0.0012 0.0021 0.0021
Echinococcus granulosus mothers against decapentaplegic 6 0.0015 0.0058 0.0117
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0194 0.2265 0.458
Schistosoma mansoni smad1 5 8 and 0.0033 0.0285 0.0419
Schistosoma mansoni tar DNA-binding protein 0.0396 0.4762 0.7008

Activities

Activity type Activity value Assay description Source Reference
clogP = 2.39 Calculated partition coefficient (clogP) ChEMBL. 10509916
Log 1/MIC (functional) = -0.49 In vitro antibacterial activity of the compound against the methicillin-resistant Staphylococcus aureus 88 ChEMBL. 10509916
MIC (functional) = 1 ug ml-1 In vitro antibacterial activity against Streptococcus pyogenes C6003 (S.p.2). ChEMBL. 10509915
MIC (functional) = 1 ug ml-1 In vitro antibacterial activity against vancomycin-resistant Enterococcus faecium C6487 (VRE). ChEMBL. 10509915
MIC (functional) = 2 ug ml-1 In vitro antibacterial activity against ciprofloxacin-resistant Staphylococcus aureus (CRSA) C6043. ChEMBL. 10509915
MIC (functional) = 3.12 ug ml-1 In vitro antibacterial activity against the methicillin-resistant Staphylococcus aureus 88 ChEMBL. 10509916
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus (S. a.) ATCC 29213. ChEMBL. 10509915
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) C6068. ChEMBL. 10509915
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity against methicillin-susceptible Staphylococcus aureus (MSSA) C2214. ChEMBL. 10509915
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity against Staphylococcus epidermis (S.e.1) ATCC 1228. ChEMBL. 10509915
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity against Staphylococcus epidermis (S.e.2) C2235. ChEMBL. 10509915
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity against Enterococcus faecium C6301 (E.f.2). ChEMBL. 10509915
MIC (functional) = 4 ug ml-1 In vitro antibacterial activity against Streptococcus pyogenes ATCC 8668 (S.p.1). ChEMBL. 10509915
MIC (functional) = 8 ug ml-1 In vitro antibacterial activity against Enterococcus faecalis C6291 (E.f.1). ChEMBL. 10509915

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

2 literature references were collected for this gene.

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