Detailed information for compound 1594784

Basic information

Technical information
  • TDR Targets ID: 1594784
  • Name: 4,4,6,6-Tetramethylbicyclo[14.1.0]heptadecan- 5-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)CCCCCCCCCC2C(CCC1(C)C)C2
  • InChi: 1S/C21H38O/c1-20(2)14-11-9-7-5-6-8-10-12-17-16-18(17)13-15-21(3,4)19(20)22/h17-18H,5-16H2,1-4H3
  • InChiKey: QZCPFYFRNPXOMG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4,4,6,6-tetramethyl-5-bicyclo[14.1.0]heptadecanone
  • NCI60_027616
  • AIDS-147592
  • AIDS147592
  • NSC677298

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

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.735 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) -4.726 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) -4.718 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) -4.707 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) -4.689 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) -4.657 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) -4.58 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) -4.51 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) -4.393 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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