Detailed information for compound 1648782

Basic information

Technical information
  • TDR Targets ID: 1648782
  • Name: 1-[bis(4-tert-butylphenyl)-methoxymethyl]-4-t ert-butylbenzene
  • MW: 442.675 | Formula: C32H42O
  • H donors: 0 H acceptors: 0 LogP: 9.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C32H42O/c1-29(2,3)23-11-17-26(18-12-23)32(33-10,27-19-13-24(14-20-27)30(4,5)6)28-21-15-25(16-22-28)31(7,8)9/h11-22H,1-10H3
  • InChiKey: UKUTYOJFKDKPLI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[bis(4-tert-butylphenyl)-methoxy-methyl]-4-tert-butyl-benzene
  • NSC617154
  • NCI60_005132

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
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0081 0.0126 0.0361
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0114 0.0193 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0015 0.0792
Mycobacterium ulcerans DNA polymerase I 0.0114 0.0193 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0015 0.069
Echinococcus multilocularis tumor protein p63 0.0367 0.0705 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0015 0.069
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0081 0.0126 0.046
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0114 0.0193 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0015 0.069
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0015 0.069
Loa Loa (eye worm) hypothetical protein 0.0026 0.0015 0.059
Treponema pallidum DNA polymerase I (polA) 0.0114 0.0193 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0015 0.069
Loa Loa (eye worm) twinkle helicase 0.0024 0.0012 0.0458
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0081 0.0126 0.0361
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0015 0.069
Mycobacterium ulcerans hypothetical protein 0.0026 0.0015 0.069
Plasmodium falciparum plastid replication-repair enzyme 0.0033 0.003 0.0102
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1358 0.2705 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0072 0.3122
Loa Loa (eye worm) hypothetical protein 0.0026 0.0015 0.059
Plasmodium vivax plastid replication-repair enzyme, putative 0.0033 0.003 0.0102
Leishmania major mitochondrial DNA polymerase I protein A, putative 0.0033 0.003 0.0054
Loa Loa (eye worm) hypothetical protein 0.0033 0.003 0.1237
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0002 0.011
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.0225 1
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0072 1
Trypanosoma brucei telomerase reverse transcriptase 0.1358 0.2705 1
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.004 0.0043 0.005
Brugia malayi Telomerase reverse transcriptase 0.3615 0.7259 1
Brugia malayi MH2 domain containing protein 0.013 0.0225 0.029
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1358 0.2705 1
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0081 0.0126 0.046
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0081 0.0126 0.0413
Plasmodium falciparum telomerase reverse transcriptase 0.1358 0.2705 1
Onchocerca volvulus 0.0054 0.0072 0.006
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0015 0.069
Chlamydia trachomatis DNA polymerase I 0.0114 0.0193 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0081 0.0126 0.0361
Brugia malayi DNA polymerase I family protein 0.0033 0.003 0.002
Mycobacterium ulcerans 5'-3' exonuclease 0.0081 0.0126 0.6515
Onchocerca volvulus 0.0026 0.0015 0.0003
Trichomonas vaginalis DNA polymerase I, putative 0.0033 0.003 0.5
Mycobacterium tuberculosis Probable 5'-3' exonuclease 0.0081 0.0126 0.6553
Entamoeba histolytica DNA-directed DNA polymerase, putative 0.0033 0.003 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0015 0.059
Schistosoma mansoni DNA polymerase I 0.0033 0.003 0.2926
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.0225 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0114 0.0193 0.5
Echinococcus granulosus tumor protein p63 0.0367 0.0705 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.1358 0.2705 1
Giardia lamblia Telomerase catalytic subunit 0.1358 0.2705 0.5
Leishmania major telomerase reverse transcriptase, putative 0.1358 0.2705 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0015 0.0792
Toxoplasma gondii RNA-directed DNA polymerase 0.1358 0.2705 1

Activities

Activity type Activity value Assay description Source 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 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 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 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 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 HL-60(TB) Leukemia 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 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 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 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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