Detailed information for compound 344146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.391 | Formula: C19H22N2O
  • H donors: 2 H acceptors: 2 LogP: 4.04 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)CCC1C2CC[C@]2(C1Cc1c2n[nH]c1)C
  • InChi: 1S/C19H22N2O/c1-19-7-6-15-14-5-3-13(22)8-11(14)2-4-16(15)17(19)9-12-10-20-21-18(12)19/h3,5,8,10,15-17,22H,2,4,6-7,9H2,1H3,(H,20,21)/t15?,16?,17?,19-/m0/s1
  • InChiKey: LYPKZGCWSASPDL-QMUDONBSSA-N  


Substructure search Similarity search

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 hydroxysteroid (17-beta) dehydrogenase 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 oxidoreductase, short chain dehydrogenase/reductase family protein hydroxysteroid (17-beta) dehydrogenase 1 328 aa 265 aa 27.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0113 0.1768 0.1768
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0154 0.3436 0.3436
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0113 0.1768 0.1768
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0111 0.1668 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0193 0.5004 0.5004
Schistosoma mansoni glutamate receptor NMDA 0.0274 0.8332 0.888
Echinococcus granulosus glutamate receptor NMDA 0.0161 0.3701 0.3701
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0193 0.5004 0.5004
Schistosoma mansoni hypothetical protein 0.0297 0.9274 1
Echinococcus granulosus nmda type glutamate receptor 0.0183 0.4607 0.4607
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0111 0.1668 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0111 0.1668 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0315 1 1
Echinococcus multilocularis glutamate receptor 2 0.0113 0.1768 0.1768
Brugia malayi Glutamate receptor 1 precursor 0.0091 0.0862 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0111 0.1668 0.5
Echinococcus multilocularis glutamate receptor 2 0.0091 0.0862 0.0862
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0113 0.1768 0.1768
Echinococcus granulosus glutamate NMDA receptor subunit 0.0091 0.0862 0.0862
Echinococcus multilocularis nmda type glutamate receptor 0.0183 0.4607 0.4607
Loa Loa (eye worm) glutamate receptor 1 0.0091 0.0862 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0091 0.0862 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0161 0.3701 0.3701
Loa Loa (eye worm) glutamate receptor 2 0.0091 0.0862 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0113 0.1768 0.1768
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0091 0.0862 0.0862
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0113 0.1768 0.1768
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0111 0.1668 0.5
Echinococcus granulosus glutamate receptor 2 0.0113 0.1768 0.1768
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0113 0.1768 0.1768
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0113 0.1768 0.1768
Chlamydia trachomatis glutamine binding protein 0.0111 0.1668 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0113 0.1768 0.1768

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.18 uM Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]-Estrone ChEMBL. 16134943
IC50 (functional) = 0.18 uM Inhibition of 17beta HSD1 in T47D cells ChEMBL. 16480268
IC50 (binding) = 0.18 uM Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]-Estrone ChEMBL. 16134943
IC50 (functional) = 0.18 uM Inhibition of 17beta HSD1 in T47D cells ChEMBL. 16480268
Inhibition (binding) = 32 % Inhibitory activity at 10 uM against 17-beta-hydroxysteroid dehydrogenase type 2 in MDAMB-231 human breast cancer cells using 2 nM [3H]-Estradiol ChEMBL. 16134943
Inhibition (functional) = 32 % Inhibition of 17beta HSD2 in MDA-MB231cells at 10 uM ChEMBL. 16480268
Inhibition (binding) = 32 % Inhibitory activity at 10 uM against 17-beta-hydroxysteroid dehydrogenase type 2 in MDAMB-231 human breast cancer cells using 2 nM [3H]-Estradiol ChEMBL. 16134943
Inhibition (functional) = 32 % Inhibition of 17beta HSD2 in MDA-MB231cells at 10 uM ChEMBL. 16480268
Inhibition (binding) = 97 % Inhibitory activity at 10 uM against 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]-Estrone ChEMBL. 16134943
Inhibition (functional) = 97 % Inhibition of 17beta HSD1 in T47D cells at 10 uM ChEMBL. 16480268
Inhibition (binding) = 97 % Inhibitory activity at 10 uM against 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]-Estrone ChEMBL. 16134943
Inhibition (functional) = 97 % Inhibition of 17beta HSD1 in T47D cells at 10 uM ChEMBL. 16480268

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

2 literature references were collected for this gene.

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