Detailed information for compound 1945269

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 659.085 | Formula: C34H31ClN4O8
  • H donors: 0 H acceptors: 5 LogP: 4.5 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(c(c2)OC)OC)ccc1OCc1nnn(c1)CCN1c2ccc(cc2C(=O)C1=O)Cl
  • InChi: 1S/C34H31ClN4O8/c1-43-29-15-21(5-9-25(40)10-6-22-16-30(44-2)33(46-4)31(17-22)45-3)7-12-28(29)47-20-24-19-38(37-36-24)13-14-39-27-11-8-23(35)18-26(27)32(41)34(39)42/h5-12,15-19H,13-14,20H2,1-4H3/b9-5+,10-6+
  • InChiKey: NPGFEFFGDRRXSL-NXZHAISVSA-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
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1012 0.9987 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1012 0.9987 0.9918
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1012 0.9987 0.9918
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1012 0.9987 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1012 0.9987 0.5
Echinococcus multilocularis fk506 binding protein 0.1012 0.9987 0.9987
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1012 0.9987 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1012 0.9987 0.5
Trichomonas vaginalis immunophilin, putative 0.1012 0.9987 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1012 0.9987 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.1012 0.9987 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1012 0.9987 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1012 0.9987 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1012 0.9987 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1012 0.9987 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1012 0.9987 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0874 0.8404 0.8404
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1012 0.9987 0.5
Leishmania major fk506-binding protein 1-like protein 0.1012 0.9987 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1012 0.9987 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1012 0.9987 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1012 0.9987 0.5
Loa Loa (eye worm) FKBP5 protein 0.1012 0.9987 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1012 0.9987 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1012 0.9987 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.1012 0.9987 0.5

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 86 % Cytotoxicity against human THP1 cells assessed as growth inhibition at 50 uM after 48 hrs by sulforhodamine B assay relative to control ChEMBL. 26515041
IC50 (functional) = 4.56 uM Cytotoxicity against human THP1 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay ChEMBL. 26515041

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 26515041

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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