Detailed information for compound 1619541

Basic information

Technical information
  • TDR Targets ID: 1619541
  • Name: (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[ (E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-yn yl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-ca rbaldehyde
  • MW: 358.59 | Formula: C22H34O2Si
  • H donors: 0 H acceptors: 1 LogP: 5.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C/[C@@H]1O[C@@H]([C@@]2([C@H]1[C@H](CC=C2C)C(C)C)C=O)CC#C[Si](C)(C)C
  • InChi: 1S/C22H34O2Si/c1-8-10-19-21-18(16(2)3)13-12-17(4)22(21,15-23)20(24-19)11-9-14-25(5,6)7/h8,10,12,15-16,18-21H,11,13H2,1-7H3/b10-8+/t18-,19+,20-,21+,22-/m1/s1
  • InChiKey: WHKOXSLWDIXKLW-NEQXNMKJSA-N  

Network

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Synonyms

  • (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-enyl-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde
  • (1S,3R,3aS,7R,7aR)-7-isopropyl-4-methyl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-isobenzofuran-3a-carbaldehyde
  • (1S,3R,3aS,7R,7aR)-7-isopropyl-4-methyl-1-prop-1-enyl-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-isobenzofuran-3a-carbaldehyde
  • (1S,3R,3aS,7R,7aR)-7-isopropyl-4-methyl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-isobenzofuran-3a-carboxaldehyde
  • (1S,3R,3aS,7R,7aR)-7-isopropyl-4-methyl-1-prop-1-enyl-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-isobenzofuran-3a-carboxaldehyde
  • NCI60_039856
  • NSC715431

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
Mycobacterium ulcerans putative regulatory protein 0.0044 0.0125 0.4808
Echinococcus granulosus single minded 2 0.0044 0.0125 0.0128
Brugia malayi PAS domain containing protein 0.006 0.026 0.359
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0259 0.0266
Leishmania major protein kinase, putative 0.0045 0.0135 0.0135
Brugia malayi bHLH-PAS transcription factor 0.0044 0.0125 0.1721
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0259 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0045 0.0135 0.0135
Onchocerca volvulus 0.0128 0.086 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0259 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0729 0.8478
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0045 0.0135 0.0135
Schistosoma mansoni hypothetical protein 0.0035 0.0047 0.0047
Onchocerca volvulus 0.0045 0.0129 0.1502
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0259 0.0259
Entamoeba histolytica hypothetical protein 0.0035 0.0047 0.0047
Entamoeba histolytica hypothetical protein 0.0035 0.0047 0.0047
Trypanosoma cruzi protein kinase, putative 0.1142 0.9739 0.9739
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0047 0.0047
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0045 0.0135 0.0135
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0047 0.0049
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0045 0.0135 0.0135
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0259 0.0259
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0259 0.0259
Echinococcus multilocularis transfer RNA-Lys 0.0044 0.0125 0.0128
Entamoeba histolytica hypothetical protein 0.0035 0.0047 0.0047
Echinococcus multilocularis serine:threonine protein kinase Nek1 0.1142 0.9739 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0725 0.8425
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0259 0.0259
Brugia malayi hypothetical protein 0.0035 0.0047 0.0653
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0259 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0047 0.0049
Echinococcus granulosus aryl hydrocarbon receptor 0.0129 0.0865 0.0888
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0259 0.0266
Leishmania major protein kinase, putative 0.0045 0.0135 0.0135
Entamoeba histolytica hypothetical protein 0.0035 0.0047 0.0047
Schistosoma mansoni single-minded 0.006 0.026 0.026
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0259 1
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0113 0.0725 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.086 1
Echinococcus granulosus serine:threonine protein kinase Nek1 0.1142 0.9739 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0129 0.0865 0.0888
Schistosoma mansoni aryl hydrocarbon receptor 0.0173 0.1251 0.1251

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.793 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) -5.419 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) -4.759 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) -4.751 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) -4.721 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) -4.716 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) -4.712 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.672 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.665 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) -4.653 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

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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