Detailed information for compound 263054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 906.067 | Formula: C44H59NO15S2
  • H donors: 4 H acceptors: 9 LogP: 3.59 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSSc1cccc(c1)C(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@@H]([C@@]2(C)C(=O)[C@@H](C2=C([C@H](C[C@]1(O)C2(C)C)OC(=O)[C@@H]([C@@H](NC(=O)OC(C)(C)C)C=C(C)C)O)C)OC(=O)C)O)OC(=O)C
  • InChi: 1S/C44H59NO15S2/c1-21(2)16-27(45-39(53)60-40(6,7)8)32(49)38(52)57-28-19-44(54)36(58-37(51)25-14-13-15-26(17-25)62-61-12)34-42(11,29(48)18-30-43(34,20-55-30)59-24(5)47)35(50)33(56-23(4)46)31(22(28)3)41(44,9)10/h13-17,27-30,32-34,36,48-49,54H,18-20H2,1-12H3,(H,45,53)/t27-,28-,29-,30+,32+,33+,34-,36-,42+,43-,44+/m0/s1
  • InChiKey: LZUDYJCEIKLHMZ-CEMBKFKISA-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
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0865 1 1
Leishmania major hypothetical protein, conserved 0.0138 0 0.5
Trichomonas vaginalis glutaminase, putative 0.0289 0.2078 1
Loa Loa (eye worm) glutaminase 0.0289 0.2078 0.2078
Loa Loa (eye worm) hypothetical protein 0.0865 1 1
Schistosoma mansoni glutaminase 0.0289 0.2078 0.2078
Loa Loa (eye worm) hypothetical protein 0.0245 0.1477 0.1477
Brugia malayi hypothetical protein 0.0245 0.1477 0.1477
Loa Loa (eye worm) glutaminase 2 0.0289 0.2078 0.2078
Toxoplasma gondii peptidase, M28 family protein 0.0138 0 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.0138 0 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0865 1 1
Mycobacterium tuberculosis Conserved protein 0.0138 0 0.5
Mycobacterium ulcerans glutaminase 0.0289 0.2078 1
Toxoplasma gondii hypothetical protein 0.0138 0 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0245 0.1477 0.1477
Brugia malayi glutaminase DH11.1 0.0289 0.2078 0.2078
Leishmania major glutaminyl cyclase, putative 0.0138 0 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.0865 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0245 0.1477 0.1477
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0138 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0865 1 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0138 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0138 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 3 nM In vitro cytotoxicity of compound against human A431 (epidermoid) cancer cell line after 72 hr of drug exposure ChEMBL. 12477344
IC50 (functional) > 3 nM In vitro cytotoxicity of compound against human A549 (non small cell lung) cancer cell line after 72 hr of drug exposure ChEMBL. 12477344
IC50 (functional) > 3 nM Cytotoxic effect on A431 cell proliferation after 72 hr ChEMBL. 15225730
IC50 (functional) > 3 nM Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell line after 72 h ChEMBL. 15225730
IC50 (functional) > 3 nM In vitro cytotoxicity of compound against human A431 (epidermoid) cancer cell line after 72 hr of drug exposure ChEMBL. 12477344
IC50 (functional) > 3 nM In vitro cytotoxicity of compound against human A549 (non small cell lung) cancer cell line after 72 hr of drug exposure ChEMBL. 12477344
IC50 (functional) > 3 nM Cytotoxic effect on A431 cell proliferation after 72 hr ChEMBL. 15225730
IC50 (functional) > 3 nM Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell line after 72 h ChEMBL. 15225730

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12477344

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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