Detailed information for compound 1094100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.682 | Formula: C30H36N2O5S
  • H donors: 0 H acceptors: 2 LogP: 5.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)OC[C@@H](N(C2)S(=O)(=O)c1ccc(cc1)C)Cc1ccc(cc1)OCCN1CCCC1
  • InChi: 1S/C30H36N2O5S/c1-23-5-13-29(14-6-23)38(33,34)32-21-25-9-12-28(35-2)20-30(25)37-22-26(32)19-24-7-10-27(11-8-24)36-18-17-31-15-3-4-16-31/h5-14,20,26H,3-4,15-19,21-22H2,1-2H3/t26-/m0/s1
  • InChiKey: VSGFTYJFSJRYRY-SANMLTNESA-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
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.3527 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.3527 0.8706
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1086 0.2612
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.3915 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1086 0.2612
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1086 0.2612
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.3527 0.8706
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0101 0.3915 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0094 0.3527 0.5
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0093 0.3461 0.98
Brugia malayi serine/threonine-protein kinase plk-2 0.0094 0.3527 1
Trypanosoma cruzi hypothetical protein, conserved 0.0211 1 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.005 0.1086 0.2612
Trypanosoma brucei hypothetical protein, conserved 0.0211 1 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0101 0.3915 0.5
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0101 0.3915 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0101 0.3915 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.3527 0.8706
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.3527 0.8706
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0093 0.3461 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.3527 0.8706
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0094 0.3527 0.0101
Entamoeba histolytica serine/threonine protein kinase, putative 0.0094 0.3527 0.5
Brugia malayi glucose-6-phosphate dehydrogenase 0.0093 0.3461 0.98
Schistosoma mansoni kinase 0.0048 0.0985 0.2307
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.3915 1
Trypanosoma cruzi hypothetical protein, conserved 0.0211 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.3527 0.3527
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0093 0.3461 0.5
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0093 0.3461 0.98
Trypanosoma brucei polo-like protein kinase 0.0094 0.3527 0.0101
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0093 0.3461 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.3527 0.8706
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0094 0.3527 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0094 0.3527 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0031 0.0049 0.0049
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0094 0.3527 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.3527 0.3527
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0101 0.3915 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.3527 0.8706
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0032 0.0128 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM Cytotoxicity against human MCF7 cells after 18 hrs by MTT assay ChEMBL. 19932024
IC50 (functional) > 50 uM Cytotoxicity against human MDA-MB-231 cells after 18 hrs by MTT assay ChEMBL. 19932024
IC50 (functional) > 50 uM Cytotoxicity against human Ishikawa cells after 18 hrs by MTT assay ChEMBL. 19932024
IC50 (functional) > 50 uM Cytotoxicity against human DU145 cells after 18 hrs by MTT assay ChEMBL. 19932024

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

No literature references available for this target.

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