Detailed information for compound 1653276

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.551 | Formula: C30H27N3O8
  • H donors: 1 H acceptors: 3 LogP: 4.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1nnc(o1)c1ccccc1
  • InChi: 1S/C30H27N3O8/c1-35-22-9-16(10-23(36-2)27(22)37-3)24-17-11-20-21(40-14-39-20)12-18(17)26(19-13-38-29(34)25(19)24)31-30-33-32-28(41-30)15-7-5-4-6-8-15/h4-12,19,24-26H,13-14H2,1-3H3,(H,31,33)/t19-,24+,25-,26+/m0/s1
  • InChiKey: FTQRRPLOIWXAAH-QNMIOERPSA-N  

Network

Hover on a compound node to display the structore

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
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0778 1 1
Schistosoma mansoni tyrosinase precursor 0.0778 1 1
Onchocerca volvulus 0.0778 1 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0778 1 0.5
Onchocerca volvulus 0.0778 1 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.142 0.5
Onchocerca volvulus 0.0778 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3407 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0778 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3407 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0778 1 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.3407 1
Brugia malayi Common central domain of tyrosinase family protein 0.0778 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3407 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0288 0.3407 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0288 0.3407 0.5
Loa Loa (eye worm) hypothetical protein 0.0778 1 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.3407 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0778 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3407 0.5
Onchocerca volvulus 0.0778 1 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0778 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3407 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.142 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0778 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0 0.5
Schistosoma mansoni tyrosinase precursor 0.0778 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.142 0.5
Loa Loa (eye worm) tyrosinase 1 0.0778 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3407 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3407 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.3407 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 umol/L Cytotoxicity against human DU145 cells after 72 hrs by MTT assay ChEMBL. 22687745
IC50 (ADMET) > 100 umol/L Cytotoxicity against mouse L929 cells after 72 hrs by MTT assay ChEMBL. 22687745

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.