Detailed information for compound 1603186

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 646.725 | Formula: C33H46N2O11
  • H donors: 3 H acceptors: 5 LogP: 2.95 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC1CC(C)Cc2c(OC(=O)C)c(NC(=O)/C(=C/C=C\C(C(/C(=C/C(C1O)C)/C)OC(=O)N)OC)/C)cc(c2OC)OC(=O)C
  • InChi: 1S/C33H46N2O11/c1-17-13-23-30(45-22(6)37)24(16-27(31(23)43-9)44-21(5)36)35-32(39)18(2)11-10-12-25(41-7)29(46-33(34)40)20(4)15-19(3)28(38)26(14-17)42-8/h10-12,15-17,19,25-26,28-29,38H,13-14H2,1-9H3,(H2,34,40)(H,35,39)/b12-10-,18-11+,20-15+
  • InChiKey: SMJLJYSWSZSYCN-QIDZHBFPSA-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 multilocularis zinc finger protein Ran binding 0.0504 0.3096 0.3091
Trypanosoma cruzi hypothetical protein, conserved 0.0504 0.3096 1
Schistosoma mansoni hypothetical protein 0.1417 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0504 0.3096 0.3091
Trypanosoma brucei hypothetical protein, conserved 0.0504 0.3096 1
Toxoplasma gondii ran binding protein 0.0504 0.3096 0.3091
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0504 0.3096 0.3091
Schistosoma mansoni hypothetical protein 0.1417 1 1
Schistosoma mansoni hypothetical protein 0.0504 0.3096 0.3091
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0504 0.3096 0.3091
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0504 0.3096 1
Trichomonas vaginalis conserved hypothetical protein 0.1417 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1417 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.0008 0.0008
Leishmania major hypothetical protein, conserved 0.0504 0.3096 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.3096 0.3096
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1417 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1417 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0504 0.3096 1
Schistosoma mansoni hypothetical protein 0.1417 1 1
Brugia malayi hypothetical protein 0.0272 0.1338 0.1332
Brugia malayi SWIB/MDM2 domain containing protein 0.1417 1 1
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0504 0.3096 0.3091
Loa Loa (eye worm) brahma associated protein 0.1417 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0504 0.3096 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0096 0.0008 0.0008
Entamoeba histolytica cell division protein kinase 2, putative 0.0096 0.0008 0.5
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0567 0.3575 0.357
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0567 0.3575 0.357
Echinococcus granulosus zinc finger protein Ran binding 0.0504 0.3096 0.3091
Schistosoma mansoni fusion 0.0504 0.3096 0.3091
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0504 0.3096 1
Leishmania major hypothetical protein, conserved 0.0504 0.3096 1
Echinococcus multilocularis ring and YY1 binding protein 0.0504 0.3096 0.3091
Plasmodium vivax hypothetical protein, conserved 0.1417 1 1
Giardia lamblia Kinase, CMGC CDK 0.0096 0.0008 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1417 1 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0504 0.3096 0.3091
Loa Loa (eye worm) hypothetical protein 0.0272 0.1338 0.1338
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0504 0.3096 1
Schistosoma mansoni zinc finger protein 0.0504 0.3096 0.3091
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0504 0.3096 0.3091
Entamoeba histolytica cell division protein kinase 2, putative 0.0096 0.0008 0.5
Brugia malayi YY1-associated factor 2 0.0504 0.3096 0.3091
Loa Loa (eye worm) hypothetical protein 0.0272 0.1338 0.1338
Trypanosoma cruzi hypothetical protein, conserved 0.0504 0.3096 1
Leishmania major hypothetical protein, conserved 0.0504 0.3096 1
Leishmania major hypothetical protein, conserved 0.0504 0.3096 1
Trypanosoma cruzi hypothetical protein, conserved 0.0504 0.3096 1
Schistosoma mansoni brg-1 associated factor 0.1417 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.3096 0.3096
Echinococcus granulosus ring and YY1 binding protein 0.0504 0.3096 0.3091
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1417 1 1
Brugia malayi brahma associated protein 60 kDa 0.1417 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1417 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0504 0.3096 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0567 0.3575 0.357
Loa Loa (eye worm) hypothetical protein 0.0504 0.3096 0.3096
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1417 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.0008 0.0008
Trypanosoma brucei hypothetical protein, conserved 0.0504 0.3096 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0504 0.3096 0.3091
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0504 0.3096 0.3091
Schistosoma mansoni TRABID protein (C64 family) 0.0504 0.3096 0.3091
Onchocerca volvulus 0.1417 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.3096 0.3096
Trypanosoma cruzi WLM domain containing protein, putative 0.0504 0.3096 1
Echinococcus granulosus SWI:SNF matrix associated 0.1417 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1417 1 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1417 1 1
Chlamydia trachomatis DNA topoisomerase I 0.1417 1 0.5
Leishmania major hypothetical protein, conserved 0.0504 0.3096 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0504 0.3096 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.3096 0.3096
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0504 0.3096 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1417 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 0.3575 0.3575
Plasmodium falciparum zinc finger Ran-binding domain-containing protein 2, putative 0.0504 0.3096 0.3091
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0504 0.3096 0.3091
Giardia lamblia Kinase, CMGC CDK 0.0096 0.0008 0.5
Schistosoma mansoni RNA binding protein 0.0504 0.3096 0.3091
Echinococcus multilocularis SWI:SNF matrix associated 0.1417 1 1
Chlamydia trachomatis SWIB complex protein 0.1417 1 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.382 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.158 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.078 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.014 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.005 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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