Detailed information for compound 232384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.423 | Formula: C19H27NO2
  • H donors: 0 H acceptors: 2 LogP: 4.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccncc1)C(=O)OC1CC2CC([C@@H]1C)C2(C)C
  • InChi: 1S/C19H27NO2/c1-5-15(13-6-8-20-9-7-13)18(21)22-17-11-14-10-16(12(17)2)19(14,3)4/h6-9,12,14-17H,5,10-11H2,1-4H3/t12-,14?,15?,16?,17?/m0/s1
  • InChiKey: BYOHYUJKKANCJA-NICGVCSZSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 17, subfamily A, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 17, subfamily A, polypeptide 1 508 aa 468 aa 25.2 %
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0253 0.1976 0.2488
Echinococcus granulosus nmda type glutamate receptor 0.0421 0.543 0.6836
Echinococcus granulosus glutamate NMDA receptor subunit 0.0389 0.4774 0.601
Loa Loa (eye worm) glutamate receptor 2 0.0223 0.1353 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0389 0.4774 0.601
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0253 0.1976 0.2488
Brugia malayi Glutamate receptor 1 precursor 0.0223 0.1353 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0253 0.1976 0.2488
Echinococcus multilocularis glutamate receptor 2 0.0223 0.1353 0.1703
Echinococcus multilocularis glutamate receptor 2 0.0253 0.1976 0.2488
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0253 0.1976 0.2488
Echinococcus granulosus glutamate receptor 2 0.0253 0.1976 0.2488
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0253 0.1976 0.2488
Schistosoma mansoni glutamate receptor NMDA 0.0389 0.4774 0.3957
Echinococcus granulosus glutamate receptor NMDA 0.0391 0.4807 0.6051
Loa Loa (eye worm) glutamate receptor 1 0.0223 0.1353 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0421 0.543 0.6836
Brugia malayi Glutamate receptor 2 precursor 0.0223 0.1353 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0544 0.7943 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0253 0.1976 0.2488
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0253 0.1976 0.2488
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0253 0.1976 0.2488
Echinococcus multilocularis glutamate receptor NMDA 0.0391 0.4807 0.6051
Echinococcus granulosus nmda type glutamate receptor 0.0544 0.7943 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 nM Tested for inhibition of human testicular C17,20-Lyase. ChEMBL. 7473546
IC50 (binding) = 9 nM Tested for inhibition of human testicular C17,20-Lyase. ChEMBL. 7473546
IC50 (binding) = 34 nM Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase ChEMBL. 7473546
IC50 (binding) = 34 nM Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase ChEMBL. 7473546
IC50 (binding) = 3.96 uM Tested for inhibition of human placental Cytochrome P450 19A1 ChEMBL. 7473546
IC50 (binding) = 3.96 uM Tested for inhibition of human placental Cytochrome P450 19A1 ChEMBL. 7473546
T1/2 (ADMET) = 88 min Hydrolysis rate of the compound by rat liver microsomal esterase ChEMBL. 7473546

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

1 literature reference was collected for this gene.

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