Detailed information for compound 1442312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 222.323 | Formula: C14H22O2
  • H donors: 0 H acceptors: 1 LogP: 2.31 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC2O[C@]2(CCC2[C@@H]1CC2(C)C)C
  • InChi: 1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10?,12?,14-/m0/s1
  • InChiKey: UETZJEZFLKASPR-SLTDEYSJSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) histone deacetylase 7A 0.0058 0.4009 0.4009
Trypanosoma brucei histone deacetylase 3 0.0058 0.4009 0.4009
Plasmodium vivax histone deacetylase, putative 0.0058 0.4009 0.3025
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.0054 0.3589 0.5
Plasmodium falciparum histone deacetylase 1 0.0075 0.5608 0.2668
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0123 1 1
Echinococcus granulosus histone deacetylase 6 0.0058 0.4009 0.3025
Schistosoma mansoni histone deacetylase 4 5 0.0058 0.4009 0.3025
Trypanosoma cruzi histone deacetylase 1, putative 0.0075 0.5608 0.5608
Loa Loa (eye worm) hypothetical protein 0.003 0.1412 0.1412
Toxoplasma gondii histone deacetylase HDAC1 0.0058 0.4009 0.3025
Trypanosoma cruzi histone deacetylase, putative 0.0058 0.4009 0.4009
Echinococcus granulosus histone deacetylase 3 0.0075 0.5608 0.4886
Echinococcus multilocularis histone deacetylase 0.0058 0.4009 0.3025
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0123 1 1
Brugia malayi Histone deacetylase family protein 0.0058 0.4009 0.4009
Schistosoma mansoni histone deacetylase 4 5 0.0058 0.4009 0.3025
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.0123 1 1
Leishmania major histone deacetylase, putative 0.0075 0.5608 0.5608
Echinococcus granulosus histone deacetylase 1 0.0075 0.5608 0.4886
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.0123 1 1
Trypanosoma brucei histone deacetylase 4 0.0058 0.4009 0.4009
Plasmodium vivax histone deacetylase 1, putative 0.0075 0.5608 0.4886
Leishmania major histone deacetylase, putative 0.0058 0.4009 0.4009
Loa Loa (eye worm) hypothetical protein 0.0075 0.5608 0.5608
Loa Loa (eye worm) histone deacetylase 1 0.0075 0.5608 0.5608
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.0123 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0058 0.4009 0.4009
Onchocerca volvulus Histone deacetylase 10 homolog 0.003 0.1412 0.5
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0123 1 1
Echinococcus granulosus histone deacetylase 6 0.0064 0.4578 0.3687
Trypanosoma brucei histone deacetylase 2 0.003 0.1412 0.1412
Loa Loa (eye worm) histone deacetylase 0.0058 0.4009 0.4009
Schistosoma mansoni histone deacetylase hda2 0.0064 0.4578 0.3687
Toxoplasma gondii histone deacetylase HDAC2 0.0075 0.5608 0.4886
Loa Loa (eye worm) hypothetical protein 0.0034 0.1787 0.1787
Echinococcus granulosus histone deacetylase 7 0.0058 0.4009 0.3025
Brugia malayi histone deacetylase 1 (HD1) 0.0075 0.5608 0.5608
Loa Loa (eye worm) histone deacetylase 3 0.0075 0.5608 0.5608
Echinococcus multilocularis histone deacetylase 6 0.0058 0.4009 0.3025
Echinococcus multilocularis histone deacetylase 6 0.0064 0.4578 0.3687
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.0123 1 1
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.0123 1 1
Schistosoma mansoni histone deacetylase 0.0075 0.5608 0.4886
Echinococcus multilocularis histone deacetylase 3 0.0075 0.5608 0.4886
Trypanosoma brucei histone deacetylase 1 0.0075 0.5608 0.5608
Trypanosoma brucei histone deacetylase, putative 0.0058 0.4009 0.4009
Echinococcus granulosus histone deacetylase 0.0058 0.4009 0.3025
Trypanosoma cruzi histone deacetylase, putative 0.0058 0.4009 0.4009
Loa Loa (eye worm) histone deacetylase 11 0.003 0.1412 0.1412
Schistosoma mansoni histone deacetylase 0.0075 0.5608 0.4886
Brugia malayi Histone deacetylase family protein 0.0058 0.4009 0.4009
Plasmodium vivax histone deacetylase 2, putative 0.0058 0.4009 0.3025
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0123 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0123 1 1
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.0123 1 1
Echinococcus multilocularis 0.0123 1 1
Leishmania major histone deacetylase, putative 0.0058 0.4009 0.4009
Echinococcus multilocularis histone deacetylase 6 0.0058 0.4009 0.3025
Trypanosoma cruzi histone deacetylase, putative 0.003 0.1412 0.1412
Brugia malayi histone deacetylase 3 (HD3) 0.0075 0.5608 0.5608
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.0123 1 1
Echinococcus granulosus histone deacetylase 6 0.0058 0.4009 0.3025
Brugia malayi histone deacetylase 11 0.003 0.1412 0.1412
Mycobacterium ulcerans hypothetical protein 0.0054 0.3589 1
Brugia malayi Histone deacetylase 1 0.0075 0.5608 0.5608
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.0123 1 1
Leishmania major histone deacetylase, putative 0.0075 0.5608 0.5608
Echinococcus multilocularis histone deacetylase 7 0.0058 0.4009 0.3025
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.0123 1 1
Trypanosoma cruzi histone deacetylase, putative 0.003 0.1412 0.1412
Trypanosoma cruzi histone deacetylase 1, putative 0.0075 0.5608 0.5608
Loa Loa (eye worm) hypothetical protein 0.0028 0.1218 0.1218
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0123 1 1
Echinococcus multilocularis histone deacetylase 1 0.0075 0.5608 0.4886
Toxoplasma gondii histone deacetylase HDAC3 0.0075 0.5608 0.4886
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0123 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.