Detailed information for compound 377830

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1216.33 | Formula: C57H73N3O22S2
  • H donors: 4 H acceptors: 15 LogP: -1.74 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CS(=O)(=O)O.CS(=O)(=O)O.CN(CC(=O)O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](OC(=O)CN(C)C)C[C@@H]1[C@]3(CO1)OC(=O)C)C
  • InChi: 1S/C55H65N3O16.2CH4O3S/c1-31-37(70-51(66)45(72-41(62)29-58(9)10)43(34-20-14-11-15-21-34)56-49(64)35-22-16-12-17-23-35)27-55(67)48(73-50(65)36-24-18-13-19-25-36)46-53(6,47(63)44(69-32(2)59)42(31)52(55,4)5)38(71-40(61)28-57(7)8)26-39-54(46,30-68-39)74-33(3)60;2*1-5(2,3)4/h11-25,37-39,43-46,48,67H,26-30H2,1-10H3,(H,56,64);2*1H3,(H,2,3,4)/t37-,38-,39+,43-,44+,45+,46-,48-,53+,54-,55+;;/m0../s1
  • InChiKey: OOHBDDWUOSCHKK-HLYYUISTSA-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) hypothetical protein 0.1442 1 1
Onchocerca volvulus 0.1155 0.7263 0.7263
Brugia malayi Kringle domain containing protein 0.0445 0.0487 0.0487
Onchocerca volvulus 0.0445 0.0487 0.0487
Brugia malayi Protein kinase domain containing protein 0.0445 0.0487 0.0487
Leishmania major hypothetical protein, conserved 0.0445 0.0487 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0445 0.0487 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1442 1 1
Toxoplasma gondii PAN domain-containing protein 0.1391 0.9514 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.0487 0.0487
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1442 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0445 0.0487 1
Onchocerca volvulus 0.1442 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0445 0.0487 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0445 0.0487 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0445 0.0487 0.5
Schistosoma mansoni hypothetical protein 0.0445 0.0487 0.0487
Loa Loa (eye worm) TK/ROR protein kinase 0.0445 0.0487 0.0487
Toxoplasma gondii PAN domain-containing protein 0.1391 0.9514 1
Toxoplasma gondii kringle domain-containing protein 0.0445 0.0487 0.0512
Loa Loa (eye worm) hypothetical protein 0.0418 0.0227 0.0227
Loa Loa (eye worm) hypothetical protein 0.1442 1 1

Activities

Activity type Activity value Assay description Source Reference
Change in cell number (functional) = -72 % Percentage change in cell number of B16 melanoma cells treated with 10e-5 M dose ChEMBL. 1346275
Change in cell number (functional) = -72 % Percentage change in cell number of B16 melanoma cells treated with 10e-5 M dose ChEMBL. 1346275
Change in cell number (functional) = 137 % Percentage change in cell number of B16 melanoma cells treated with 10e-6 M dose ChEMBL. 1346275
Change in cell number (functional) = 137 % Percentage change in cell number of B16 melanoma cells treated with 10e-6 M dose ChEMBL. 1346275
Final average tumor weight (functional) = 2.51 mg Final average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 5.25 mg/Kg ChEMBL. 1346275
Final average tumor weight (functional) = 2.51 mg Final average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 5.25 mg/Kg ChEMBL. 1346275
Final average tumor weight (functional) = 4.35 mg Final average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 42 mg/Kg ChEMBL. 1346275
Final average tumor weight (functional) = 4.35 mg Final average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 42 mg/Kg ChEMBL. 1346275
Final average tumor weight (functional) = 5.55 mg Final average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 10.5 mg/Kg ChEMBL. 1346275
Final average tumor weight (functional) = 5.55 mg Final average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 10.5 mg/Kg ChEMBL. 1346275
IC50 (functional) = 42 nM Concentration of the compound required to inhibit the proliferation of B16 melanoma cells was determined ChEMBL. 1346275
IC50 (functional) = 42 nM Concentration of the compound required to inhibit the proliferation of B16 melanoma cells was determined ChEMBL. 1346275
Initial average tumor weight (functional) = 0.59 mg Initial average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 10.5 mg/Kg ChEMBL. 1346275
Initial average tumor weight (functional) = 0.59 mg Initial average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 10.5 mg/Kg ChEMBL. 1346275
Initial average tumor weight (functional) = 0.66 mg Initial average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 42 mg/Kg ChEMBL. 1346275
Initial average tumor weight (functional) = 0.66 mg Initial average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 42 mg/Kg ChEMBL. 1346275
Initial average tumor weight (functional) = 0.71 mg Initial average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 5.25 mg/Kg ChEMBL. 1346275
Initial average tumor weight (functional) = 0.71 mg Initial average tumor weight was measured in mice induced with human mammary carcinoma at a dose of 5.25 mg/Kg ChEMBL. 1346275
No. of survivors (functional) = 4 Number of survivors after 11 days at a dose of 42 mg/Kg tested in 5 mice ChEMBL. 1346275
No. of survivors (functional) = 5 Number of survivors after 11 days at a dose of 10.5 mg/Kg tested in 6 mice ChEMBL. 1346275
No. of survivors (functional) = 6 Number of survivors after 11 days at a dose of 5.25 mg/Kg tested in 6 mice ChEMBL. 1346275
Relative antitumor activity (functional) = 4 Antitumor activity of taxoland the derivative against mammary carcinoma xenograft in mice ChEMBL. 1346275
Relative effect (functional) = 0.42 Relative effect of the compound on microtubular assembly (Tubulin polymerized by derivative/tubulin polymerized by taxol) ChEMBL. 1346275
Relative effect (functional) = 0.45 Relative effect of the compound on B16 melanoma cell proliferation was determined [IC50 (taxol)/IC50 (derivative)] ChEMBL. 1346275
S > 8110 mg ml-1 Solubility of the compound in water ChEMBL. 1346275
T/C (functional) = 70 % Tumor growth or regression measured as Percent treated by control at a dose of 5.25 mg/Kg to mice with MX-1 xenograft ChEMBL. 1346275
T/C (functional) = 70 % Tumor growth or regression measured as Percent treated by control at a dose of 5.25 mg/Kg to mice with MX-1 xenograft ChEMBL. 1346275
T/C (functional) = 144 % Tumor growth or regression measured as Percent treated by control at a dose of 42 mg/Kg to mice with MX-1 xenograft ChEMBL. 1346275
T/C (functional) = 144 % Tumor growth or regression measured as Percent treated by control at a dose of 42 mg/Kg to mice with MX-1 xenograft ChEMBL. 1346275
T/C (functional) = 193 % Tumor growth or regression measured as Percent treated by control at a dose of 10.5 mg/Kg to mice with MX-1 xenograft ChEMBL. 1346275
T/C (functional) = 193 % Tumor growth or regression measured as Percent treated by control at a dose of 10.5 mg/Kg to mice with MX-1 xenograft ChEMBL. 1346275

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 1346275

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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