Detailed information for compound 914091

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 955.187 | Formula: C50H78N6O12
  • H donors: 3 H acceptors: 9 LogP: 6.34 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C[C@H]1C(=O)O[C@@H](C)[C@@H](C(=O)N[C@@H]([C@H](CC)C)[C@@H](O)CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N1C)CCC2)CC(C)C)C)C(C)C)N1CN([C@@H](C1=O)CC(C)C)C
  • InChi: 1S/C50H78N6O12/c1-14-30(8)41-39(57)25-40(58)68-44(29(6)7)43(59)31(9)45(60)51-35(22-27(2)3)47(62)55-21-15-16-36(55)48(63)54(12)38(24-33-17-19-34(66-13)20-18-33)50(65)67-32(10)42(46(61)52-41)56-26-53(11)37(49(56)64)23-28(4)5/h17-20,27-32,35-39,41-42,44,57H,14-16,21-26H2,1-13H3,(H,51,60)(H,52,61)/t30-,31-,32-,35-,36-,37+,38-,39-,41-,42-,44-/m0/s1
  • InChiKey: LSLAZLSLSCFXNW-MGCJBGHFSA-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
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0042 0.0378 0.0433
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0378 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0163 0.34
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.009 0.1146
Loa Loa (eye worm) MH1 domain-containing protein 0.0043 0.0389 0.0389
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0378 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0043 0.0389 0.0445
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.0378 0.5
Echinococcus granulosus importin subunit beta 1 0.0031 0.0184 0.0211
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.1266 0.1266
Trichomonas vaginalis importin beta-1, putative 0.0025 0.009 0.1146
Schistosoma mansoni Smad4 0.0043 0.0389 0.0445
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0042 0.0378 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1266 0.145
Schistosoma mansoni ran 0.0022 0.0052 0.006
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0378 1
Echinococcus multilocularis dna polymerase kappa 0.0042 0.0378 0.0433
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0768 0.0879
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0768 0.0768
Leishmania major DNA polymerase kappa, putative 0.0042 0.0378 1
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0378 1
Loa Loa (eye worm) Smad1 0.0043 0.0389 0.0389
Echinococcus multilocularis GPCR, family 2 0.0066 0.0768 0.0879
Schistosoma mansoni smad1 5 8 and 0.0043 0.0389 0.0445
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0042 0.0378 1
Brugia malayi RNA, U transporter 1 0.0087 0.1102 0.1102
Echinococcus granulosus mothers against decapentaplegic 5 0.0043 0.0389 0.0445
Echinococcus multilocularis snurportin 1 0.0326 0.5003 0.5729
Echinococcus multilocularis geminin 0.0555 0.8734 1
Schistosoma mansoni hypothetical protein 0.0066 0.0768 0.0879
Mycobacterium tuberculosis Conserved hypothetical protein 0.0042 0.0378 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0042 0.0378 1
Brugia malayi N-terminal motif family protein 0.0382 0.5923 0.5923
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0052 0.006
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0184 0.4042
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0052 0.006
Brugia malayi RNA recognition motif domain containing protein 0.0201 0.2969 0.2969
Loa Loa (eye worm) hypothetical protein 0.0066 0.0768 0.0768
Entamoeba histolytica hypothetical protein 0.0025 0.009 0.1146
Schistosoma mansoni tar DNA-binding protein 0.0201 0.2969 0.3399
Echinococcus multilocularis tar DNA binding protein 0.0201 0.2969 0.3399
Schistosoma mansoni ran 0.0022 0.0052 0.006
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0768 0.0768
Brugia malayi ImpB/MucB/SamB family protein 0.0042 0.0378 0.0378
Schistosoma mansoni hypothetical protein 0.0066 0.0768 0.0879
Schistosoma mansoni tar DNA-binding protein 0.0201 0.2969 0.3399
Schistosoma mansoni terminal deoxycytidyl transferase 0.0042 0.0378 0.0433
Trypanosoma brucei unspecified product 0.0042 0.0378 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Echinococcus granulosus snurportin 1 0.0326 0.5003 0.5729
Trypanosoma brucei unspecified product 0.0029 0.0163 0.34
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1266 0.145
Echinococcus multilocularis mothers against decapentaplegic 5 0.0043 0.0389 0.0445
Echinococcus multilocularis Smad4 0.0043 0.0389 0.0445
Brugia malayi MH1 domain containing protein 0.0043 0.0389 0.0389
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0382 0.5923 1
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0768 0.0768
Brugia malayi RNA binding protein 0.0201 0.2969 0.2969
Loa Loa (eye worm) hypothetical protein 0.0382 0.5923 0.5923
Schistosoma mansoni smad 0.0043 0.0389 0.0445
Loa Loa (eye worm) MH2 domain-containing protein 0.0632 1 1
Echinococcus granulosus GPCR family 2 0.0066 0.0768 0.0879
Giardia lamblia DINP protein human, muc B family 0.0042 0.0378 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0075 0.0075
Schistosoma mansoni hypothetical protein 0.0066 0.0768 0.0879
Echinococcus granulosus smad 0.0043 0.0389 0.0445
Brugia malayi MH1 domain containing protein 0.0024 0.0075 0.0075
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.009 0.1146
Trypanosoma cruzi DNA polymerase eta, putative 0.0042 0.0378 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.021 0.3106 0.3106
Trypanosoma brucei unspecified product 0.0029 0.0163 0.34
Loa Loa (eye worm) hypothetical protein 0.021 0.3106 0.3106
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.0378 0.5
Schistosoma mansoni smad1 5 8 and 0.0043 0.0389 0.0445
Echinococcus granulosus dna polymerase kappa 0.0042 0.0378 0.0433
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0184 0.0184
Brugia malayi latrophilin 2 splice variant baaae 0.0143 0.2024 0.2024
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.1266 0.145
Loa Loa (eye worm) RNA binding protein 0.0201 0.2969 0.2969
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0768 0.0879
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0042 0.0378 0.0433
Plasmodium vivax importin-beta 2, putative 0.0031 0.0184 1
Leishmania major importin beta-1 subunit, putative 0.0025 0.009 0.1146
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Loa Loa (eye worm) transcription factor SMAD2 0.0632 1 1
Echinococcus granulosus dna polymerase eta 0.0042 0.0378 0.0433
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Brugia malayi TAR-binding protein 0.0201 0.2969 0.2969
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1266 0.145
Brugia malayi Smad1 0.0043 0.0389 0.0389
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0042 0.0378 0.0378
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0378 1
Schistosoma mansoni tar DNA-binding protein 0.0201 0.2969 0.3399
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.1266 0.1266
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0378 1
Trypanosoma brucei DNA polymerase eta, putative 0.0042 0.0378 1
Brugia malayi MH1 domain containing protein 0.0024 0.0075 0.0075
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0163 0.34
Plasmodium falciparum importin beta, putative 0.0031 0.0184 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0163 0.34
Echinococcus granulosus Smad4 0.0043 0.0389 0.0445
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0043 0.0389 0.0445
Brugia malayi MH1 domain containing protein 0.0043 0.0389 0.0389
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0201 0.2969 0.2969
Schistosoma mansoni hypothetical protein 0.0555 0.8734 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.1266 0.145
Loa Loa (eye worm) hypothetical protein 0.0143 0.2024 0.2024
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0184 0.0211
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.1266 0.145
Schistosoma mansoni hypothetical protein 0.0326 0.5003 0.5729
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0378 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Echinococcus multilocularis smad 0.0043 0.0389 0.0445
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0184 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0043 0.0389 0.0445
Entamoeba histolytica deoxycytidyl transferase, putative 0.0042 0.0378 1
Echinococcus multilocularis dna polymerase eta 0.0042 0.0378 0.0433
Loa Loa (eye worm) TAR-binding protein 0.0201 0.2969 0.2969
Schistosoma mansoni importin beta-1 0.0031 0.0184 0.0211
Brugia malayi Importin beta-1 subunit 0.0031 0.0184 0.0184
Loa Loa (eye worm) nuclear factor I 0.0024 0.0075 0.0075
Schistosoma mansoni DNA polymerase eta 0.0042 0.0378 0.0433
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.1266 0.145
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.021 0.3106 0.3106
Brugia malayi ImpB/MucB/SamB family protein 0.0042 0.0378 0.0378
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0042 0.0378 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0768 0.0879
Schistosoma mansoni smad1 5 8 and 0.0043 0.0389 0.0445
Loa Loa (eye worm) MH2 domain-containing protein 0.0043 0.0389 0.0389
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0184 0.4042
Echinococcus granulosus geminin 0.0555 0.8734 1
Echinococcus granulosus tar DNA binding protein 0.0201 0.2969 0.3399
Schistosoma mansoni tar DNA-binding protein 0.0201 0.2969 0.3399
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Brugia malayi MH2 domain containing protein 0.0043 0.0389 0.0389
Schistosoma mansoni tar DNA-binding protein 0.0201 0.2969 0.3399
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0326 0.5003 0.5003
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0052 0.0052
Brugia malayi Calcitonin receptor-like protein seb-1 0.021 0.3106 0.3106
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0042 0.0378 0.0433
Schistosoma mansoni hypothetical protein 0.0555 0.8734 1
Brugia malayi MH2 domain containing protein 0.0043 0.0389 0.0389
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.009 0.1146
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0768 0.0879
Schistosoma mansoni hypothetical protein 0.0066 0.0768 0.0879
Leishmania major DNA polymerase eta, putative 0.0042 0.0378 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0378 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0378 0.0378
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0143 0.2024 0.2317

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0065 ug ml-1 Cytotoxicity against mouse L1210 cells ChEMBL. 2095373

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2095373

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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