Detailed information for compound 1645475

Basic information

Technical information
  • TDR Targets ID: 1645475
  • Name: 7,7,9,9-Tetramethylbicyclo[14.1.0]heptadecan- 8-one
  • MW: 306.526 | Formula: C21H38O
  • H donors: 0 H acceptors: 1 LogP: 7.96 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(C)(C)CCCCCCC2C(CCCCCC1(C)C)C2
  • InChi: 1S/C21H38O/c1-20(2)14-10-6-5-8-12-17-16-18(17)13-9-7-11-15-21(3,4)19(20)22/h17-18H,5-16H2,1-4H3
  • InChiKey: APFUKGAGJOUSBI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7,7,9,9-tetramethyl-8-bicyclo[14.1.0]heptadecanone
  • AIDS-147593
  • AIDS147593
  • NSC677299
  • NCI60_027617

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 mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0047 0.0052 0.0052
Echinococcus multilocularis caspase 8 0.0047 0.0052 0.0021
Echinococcus multilocularis geminin 0.0193 0.1011 0.0982
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0086 0.0312 0.0282
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.0153 0.0153
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0044 0.0031 0.0031
Plasmodium vivax metacaspase 1, putative 0.0047 0.0052 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.134 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0124 0.0556 0.0556
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.0153 0.0153
Echinococcus granulosus caspase 2 0.009 0.0338 0.0308
Schistosoma mansoni caspase-7 (C14 family) 0.009 0.0338 0.0338
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.0153 0.0122
Echinococcus granulosus caspase 0.0124 0.0556 0.0527
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0056 0.0056
Schistosoma mansoni hypothetical protein 0.0044 0.0031 0.0031
Echinococcus granulosus lysine specific demethylase 5A 0.0062 0.0153 0.0122
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Echinococcus multilocularis adam 17 protease 0.0183 0.0946 0.0918
Echinococcus granulosus microtubule associated protein 2 0.0729 0.4528 0.4511
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0086 0.0312 0.0312
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0124 0.0556 0.0527
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.1564 1 1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0086 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0047 0.0052 0.0052
Leishmania major DNA polymerase eta, putative 0.0047 0.0056 1
Schistosoma mansoni hypothetical protein 0.0193 0.1011 0.1011
Echinococcus multilocularis caspase 2 0.009 0.0338 0.0308
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Echinococcus multilocularis caspase 3 0.0077 0.025 0.0219
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0118 0.0118
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Brugia malayi jmjC domain containing protein 0.0062 0.0153 0.0153
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Brugia malayi Cell death protein 3 precursor 0.009 0.0338 0.0338
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0183 0.0946 0.0946
Loa Loa (eye worm) hypothetical protein 0.009 0.0338 0.0338
Plasmodium vivax hypothetical protein, conserved 0.0047 0.0052 0.5
Brugia malayi jmjC domain containing protein 0.0062 0.0153 0.0153
Echinococcus multilocularis caspase 0.0124 0.0556 0.0527
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0124 0.0556 0.0527
Schistosoma mansoni caspase-3 (C14 family) 0.0124 0.0556 0.0556
Echinococcus multilocularis dna polymerase eta 0.0047 0.0056 0.0025
Plasmodium falciparum metacaspase 1 0.0047 0.0052 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0047 0.0056 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0047 0.0056 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0153 0.0153
Onchocerca volvulus Cell death protein 3 homolog 0.009 0.0338 1
Loa Loa (eye worm) hypothetical protein 0.0385 0.2268 0.2268
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.0153 0.0122
Brugia malayi hypothetical protein 0.0044 0.0031 0.0031
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0047 0.0052 0.0052
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.1564 1 1
Schistosoma mansoni DNA polymerase eta 0.0047 0.0056 0.0056
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.0153 0.0122
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0118 0.0118
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0118 0.0118
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0115 0.0499 0.0469
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.1564 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0729 0.4528 0.4528
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Schistosoma mansoni hypothetical protein 0.0193 0.1011 0.1011
Echinococcus granulosus caspase 3 0.0077 0.025 0.0219
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0052 0.5
Echinococcus granulosus adam 17 protease 0.0201 0.1066 0.1038
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0118 0.0118
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.1564 1 1
Echinococcus granulosus dna polymerase eta 0.0047 0.0056 0.0025
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0052 0.5
Echinococcus granulosus caspase 8 0.0047 0.0052 0.0021
Plasmodium falciparum metacaspase-like protein 0.0047 0.0052 0.5
Echinococcus granulosus geminin 0.0193 0.1011 0.0982
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Schistosoma mansoni jumonji domain containing protein 0.0062 0.0153 0.0153
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0729 0.4528 0.4511
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0115 0.0499 0.0469
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0086 0.0312 0.0282

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.779 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) -4.204 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) -4.16 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) -4.054 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 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 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 UO-31 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 DU-145 Prostate 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

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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