Detailed information for compound 1771765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.538 | Formula: C24H36O7
  • H donors: 4 H acceptors: 5 LogP: 1.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCO[C@H]1O[C@@]2(O)[C@H]([C@H]3[C@@]1([C@@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O)O
  • InChi: 1S/C24H36O7/c1-5-6-11-30-20-22-14-8-7-13-12(2)17(26)23(14,18(13)27)24(29,31-20)19(28)16(22)21(3,4)10-9-15(22)25/h13-16,18-20,25,27-29H,2,5-11H2,1,3-4H3/t13-,14-,15-,16+,18+,19-,20-,22-,23-,24-/m0/s1
  • InChiKey: HFOYBPKZZDOLDW-NEUQYWNHSA-N  


Substructure search Similarity search

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) TK/FER protein kinase 0.0029 0.0005 0.0005
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0062 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0041 0.0016 0.0016
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0029 0.0005 0.0005
Schistosoma mansoni tyrosine kinase 0.0081 0.0053 0.0053
Schistosoma mansoni tyrosine kinase 0.0029 0.0005 0.0005
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0161 0.0126 0.0126
Echinococcus multilocularis NCK adaptor protein 0.0043 0.0018 0.0018
Echinococcus multilocularis growth factor receptor bound protein 2 0.0043 0.0018 0.0018
Brugia malayi hypothetical protein 0.0041 0.0016 0.0016
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0043 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.006 0.0034 0.0034
Brugia malayi C1-like domain containing protein 0.0069 0.0042 0.0042
Schistosoma mansoni hypothetical protein 0.0161 0.0126 0.0126
Loa Loa (eye worm) AGC/PKA protein kinase 0.0041 0.0016 0.0016
Brugia malayi Protein kinase domain containing protein 0.0029 0.0005 0.0005
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0041 0.0016 0.0016
Echinococcus multilocularis tyrosine protein kinase Abl 0.0128 0.0095 0.0095
Plasmodium falciparum tyrosine kinase-like protein 0.0169 0.0133 1
Echinococcus multilocularis tyrosine protein kinase csk 0.0039 0.0014 0.0014
Brugia malayi hypothetical protein 0.0161 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 1.0988 1 1
Schistosoma mansoni nck2/grb4 0.0043 0.0018 0.0018
Schistosoma mansoni tyrosine kinase 0.0136 0.0103 0.0103
Loa Loa (eye worm) TK/CSK protein kinase 0.0039 0.0014 0.0014
Echinococcus granulosus tyrosine protein kinase Src42A 0.0108 0.0077 0.0077
Trichomonas vaginalis conserved hypothetical protein 0.0161 0.0126 1
Echinococcus multilocularis calcium release activated calcium channel 1.0988 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0115 0.0084 0.0084
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0069 0.0042 0.0042
Echinococcus granulosus stromal interaction molecule 1 0.2035 0.1835 0.1835
Schistosoma mansoni sarm1 0.0161 0.0126 0.0126
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0229 0.0187 0.0187
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0136 0.0103 0.0103
Brugia malayi MH2 domain containing protein 0.0118 0.0086 0.0086
Echinococcus granulosus tyrosine kinase 0.0029 0.0005 0.0005
Brugia malayi Protein kinase domain containing protein 0.0029 0.0005 0.0005
Brugia malayi Neurabin protein 1 0.0161 0.0126 0.0126
Echinococcus multilocularis liprin alpha 2 0.0161 0.0126 0.0126
Giardia lamblia Kinase, AGC PKA 0.0041 0.0016 0.5
Echinococcus granulosus N chimaerin 0.0029 0.0005 0.0005
Echinococcus multilocularis tyrosine protein kinase HCK 0.0094 0.0064 0.0064
Plasmodium vivax tyrosine kinase-like protein, putative 0.0169 0.0133 1
Schistosoma mansoni hypothetical protein 0.0167 0.0131 0.0131
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0069 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0161 0.0126 0.0126
Loa Loa (eye worm) TK/ABL protein kinase 0.0233 0.0191 0.0191
Brugia malayi RhoGAP domain containing protein 0.0029 0.0005 0.0005
Schistosoma mansoni growth factor receptor-bound protein 0.0043 0.0018 0.0018
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Brugia malayi SRC-1 0.0136 0.0103 0.0103
Trichomonas vaginalis conserved hypothetical protein 0.0161 0.0126 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0136 0.0103 0.0103
Entamoeba histolytica PH domain containing protein kinase, putative 0.0043 0.0018 0.2137
Brugia malayi Protein kinase domain containing protein 0.0029 0.0005 0.0005
Echinococcus granulosus SAM domain containing protein 0.0161 0.0126 0.0126
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0029 0.0005 0.0005
Schistosoma mansoni tyrosine kinase 0.005 0.0024 0.0024
Echinococcus granulosus tyrosine protein kinase csk 0.0039 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.006 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0043 0.0018 0.0018
Echinococcus multilocularis SAM domain containing protein 0.0161 0.0126 0.0126
Echinococcus multilocularis c src tyrosine kinase 0.0081 0.0053 0.0053
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Leishmania major protein kinase A catalytic subunit isoform 2 0.0041 0.0016 0.5
Schistosoma mansoni tankyrase 0.0161 0.0126 0.0126
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0041 0.0016 0.0016
Onchocerca volvulus 0.0068 0.004 0.3209
Schistosoma mansoni tyrosine kinase 0.0211 0.0171 0.0171
Brugia malayi hypothetical protein 0.2035 0.1835 0.1835
Echinococcus multilocularis tyrosine protein kinase Blk 0.0115 0.0084 0.0084
Echinococcus multilocularis N chimaerin 0.0029 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.1103 0.0985 0.0985
Onchocerca volvulus 0.0029 0.0005 0.0413
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0161 0.0126 0.0126
Loa Loa (eye worm) TK protein kinase 0.0094 0.0064 0.0064
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0041 0.0016 0.5
Onchocerca volvulus 0.0161 0.0126 1
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0161 0.0126 0.0126
Echinococcus granulosus caspase 2 0.0041 0.0016 0.0016
Echinococcus multilocularis tankyrase 0.0161 0.0126 0.0126
Echinococcus multilocularis apoptotic protease activating factor 1 0.0041 0.0016 0.0016
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0041 0.0016 0.5
Onchocerca volvulus 0.0029 0.0005 0.0413
Loa Loa (eye worm) hypothetical protein 0.1645 0.1479 0.1479
Loa Loa (eye worm) hypothetical protein 0.007 0.0042 0.0042
Schistosoma mansoni caspase-7 (C14 family) 0.0041 0.0016 0.0016
Schistosoma mansoni tyrosine kinase 0.0136 0.0103 0.0103
Loa Loa (eye worm) AGC/PKA protein kinase 0.0041 0.0016 0.0016
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0086 0.0086
Onchocerca volvulus 0.007 0.0042 0.3356
Echinococcus granulosus tyrosine protein kinase Fyn 0.0136 0.0103 0.0103
Echinococcus granulosus tyrosine protein kinase HCK 0.0094 0.0064 0.0064
Echinococcus multilocularis stromal interaction molecule 1 0.2035 0.1835 0.1835
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.005 0.0024 0.0024
Loa Loa (eye worm) SH2 domain-containing protein 0.0053 0.0027 0.0027
Leishmania major protein kinase A catalytic subunit isoform 1 0.0041 0.0016 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0108 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0041 0.0016 0.0016
Schistosoma mansoni growth factor receptor-bound protein 0.0043 0.0018 0.0018
Echinococcus granulosus c-Jun N-terminal kinases 0.0229 0.0187 0.0187
Plasmodium falciparum protein kinase, putative 0.0169 0.0133 1
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0029 0.0005 0.0005
Brugia malayi Variant SH3 domain containing protein 0.0029 0.0005 0.0005
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0041 0.0016 0.5
Onchocerca volvulus 0.006 0.0034 0.2669
Brugia malayi Cell death protein 3 precursor 0.0041 0.0016 0.0016
Echinococcus granulosus tyrosine protein kinase Src64B 0.0136 0.0103 0.0103
Echinococcus granulosus liprin alpha 2 0.0161 0.0126 0.0126
Brugia malayi Variant SH3 domain containing protein 0.0043 0.0018 0.0018
Brugia malayi Protein kinase domain containing protein 0.0029 0.0005 0.0005
Brugia malayi Protein kinase domain containing protein 0.0029 0.0005 0.0005
Echinococcus granulosus tyrosine protein kinase Fyn 0.0136 0.0103 0.0103
Echinococcus multilocularis tyrosine protein kinase csk 0.0039 0.0014 0.0014
Brugia malayi Tyrosine-protein kinase abl-1 0.0126 0.0094 0.0094
Schistosoma mansoni vav2 0.0031 0.0007 0.0007
Brugia malayi Tnks protein 0.0161 0.0126 0.0126
Schistosoma mansoni lip-related protein (liprin) alpha 0.0161 0.0126 0.0126
Echinococcus granulosus tyrosine protein kinase Btk29A 0.005 0.0024 0.0024
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Echinococcus granulosus tyrosine protein kinase ABL1 0.0233 0.0191 0.0191
Onchocerca volvulus 0.0029 0.0005 0.0413
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0041 0.0016 0.5
Brugia malayi protein-tyrosine kinase 0.0115 0.0084 0.0084
Echinococcus granulosus c src tyrosine kinase 0.0081 0.0053 0.0053
Echinococcus granulosus tyrosine protein kinase Src42A 0.0136 0.0103 0.0103
Schistosoma mansoni serine/threonine protein kinase 0.0041 0.0016 0.0016
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0041 0.0016 0.5
Schistosoma mansoni hypothetical protein 0.0161 0.0126 0.0126
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0041 0.0016 0.0016
Brugia malayi Liprin-alpha 2 0.0161 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.2035 0.1835 0.1835
Brugia malayi SH2 domain containing protein 0.0029 0.0005 0.0005
Schistosoma mansoni protein kinase C mu 0.0069 0.0042 0.0042
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0043 0.0018 0.0018
Brugia malayi Stress-activated protein kinase jnk-1 0.0229 0.0187 0.0187
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0041 0.0016 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0136 0.0103 0.0103
Schistosoma mansoni hypothetical protein 0.0041 0.0016 0.0016
Echinococcus granulosus tyrosine kinase 0.0115 0.0084 0.0084
Onchocerca volvulus 0.0041 0.0016 0.1262
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0163 0.0127 1
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0136 0.0103 0.0103
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0041 0.0016 0.0016
Brugia malayi Sex muscle abnormal protein 5 0.0043 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0932 0.0829 0.0829
Onchocerca volvulus 0.0161 0.0126 1
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0039 0.0015 0.0015
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0029 0.0005 0.0005
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0041 0.0016 0.0016
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0029 0.0005 0.0005
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0039 0.0015 0.0015
Echinococcus granulosus tyrosine protein kinase Fyn 0.0136 0.0103 0.0103
Echinococcus granulosus tyrosine protein kinase Lyn 0.0138 0.0104 0.0104
Schistosoma mansoni Protein orai-1 1.0988 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0043 0.0018 0.0018
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Onchocerca volvulus 0.006 0.0034 0.2678
Loa Loa (eye worm) hypothetical protein 0.0029 0.0005 0.0005
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0115 0.0084 0.0084
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0136 0.0103 0.0103
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0233 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.0161 0.0126 0.0126
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0041 0.0016 0.0016
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0136 0.0103 0.0103
Trichomonas vaginalis conserved hypothetical protein 0.0161 0.0126 1
Onchocerca volvulus 0.0029 0.0005 0.0413
Brugia malayi coiled-coil like protein 1 0.0161 0.0126 0.0126
Schistosoma mansoni hypothetical protein 0.0161 0.0126 0.0126
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0136 0.0103 0.0103
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0136 0.0103 0.0103
Brugia malayi Tyrosine-protein kinase abl-1 0.0128 0.0095 0.0095
Echinococcus multilocularis geminin 0.0167 0.0131 0.0131
Brugia malayi SH2 domain containing protein 0.006 0.0034 0.0034
Loa Loa (eye worm) TK protein kinase 0.0115 0.0084 0.0084
Loa Loa (eye worm) hypothetical protein 0.0085 0.0057 0.0057
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0161 0.0126 0.0126
Brugia malayi Variant SH3 domain containing protein 0.0043 0.0018 0.0018
Echinococcus multilocularis tyrosine protein kinase shark 0.0029 0.0005 0.0005
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0115 0.0084 0.0084
Schistosoma mansoni serine/threonine protein kinase 0.0041 0.0016 0.0016
Brugia malayi hypothetical protein 0.0029 0.0005 0.0005
Echinococcus granulosus Sterile alpha motif SAM 0.0161 0.0126 0.0126
Loa Loa (eye worm) TK/FER protein kinase 0.0029 0.0005 0.0005
Entamoeba histolytica PH domain containing protein kinase, putative 0.0043 0.0018 0.2137
Loa Loa (eye worm) hypothetical protein 0.0041 0.0016 0.0016
Schistosoma mansoni Protein orai-1 1.0988 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0028 0.0005 0.0005
Echinococcus granulosus tyrosine protein kinase shark 0.0029 0.0005 0.0005
Echinococcus multilocularis liprin beta 1 0.0161 0.0126 0.0126
Echinococcus granulosus NCK adaptor protein 0.0043 0.0018 0.0018
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0136 0.0103 0.0103
Schistosoma mansoni tyrosine kinase 0.0029 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0167 0.0131 0.0131
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0161 0.0126 0.0126
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0086 0.0086
Echinococcus granulosus calcium release activated calcium channel 1.0988 1 1
Leishmania major protein kinase A catalytic subunit 0.0041 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.0126 0.0126
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0041 0.0016 0.5
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0229 0.0187 0.0187
Loa Loa (eye worm) hypothetical protein 0.1645 0.1479 0.1479
Echinococcus multilocularis tyrosine protein kinase Srms 0.0115 0.0084 0.0084
Echinococcus multilocularis caspase 2 0.0041 0.0016 0.0016
Entamoeba histolytica protein kinase, putative 0.0094 0.0064 1
Echinococcus multilocularis tyrosine kinase 0.0029 0.0005 0.0005
Echinococcus granulosus tankyrase 0.0161 0.0126 0.0126
Echinococcus granulosus tyrosine protein kinase csk 0.0039 0.0014 0.0014
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0041 0.0016 0.0016
Schistosoma mansoni adapter molecule crk 0.0043 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0068 0.004 0.004
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0161 0.0126 1
Loa Loa (eye worm) SRC-1 0.0136 0.0103 0.0103
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.005 0.0024 0.0024
Onchocerca volvulus Cell death protein 3 homolog 0.0041 0.0016 0.1262
Echinococcus granulosus growth factor receptor bound protein 2 0.0043 0.0018 0.0018
Echinococcus granulosus geminin 0.0167 0.0131 0.0131
Echinococcus multilocularis tyrosine protein kinase csk 0.0039 0.0014 0.0014
Echinococcus multilocularis tyrosine protein kinase csk 0.0039 0.0014 0.0014
Schistosoma mansoni serine/threonine protein kinase 0.0229 0.0187 0.0187
Trichomonas vaginalis conserved hypothetical protein 0.0161 0.0126 1
Echinococcus granulosus tyrosine protein kinase Srms 0.0029 0.0005 0.0005
Echinococcus granulosus liprin beta 1 0.0161 0.0126 0.0126
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0136 0.0103 0.0103
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0136 0.0103 0.0103
Schistosoma mansoni serine/threonine protein kinase 0.0041 0.0016 0.0016
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0029 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0161 0.0126 0.0126
Onchocerca volvulus 0.0029 0.0005 0.0413
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0041 0.0016 0.0016
Echinococcus granulosus tyrosine protein kinase csk 0.0039 0.0014 0.0014
Echinococcus granulosus apoptotic protease activating factor 1 0.0041 0.0016 0.0016
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0029 0.0005 0.0005

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.5 uM Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production after 18 hrs by Griess method ChEMBL. 23819871
IC50 (functional) = 2.8 uM Cytotoxicity against human SW480 cells after 48 hrs by MTT assay ChEMBL. 23819871

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23819871
Mus musculus ChEMBL23 23819871

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.

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