Detailed information for compound 1602328

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.915 | Formula: C16H26ClN3OS
  • H donors: 1 H acceptors: 2 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCc2c1sc(n2)NCCN1CCCC(C1)(C)C.Cl
  • InChi: 1S/C16H25N3OS.ClH/c1-16(2)7-4-9-19(11-16)10-8-17-15-18-12-5-3-6-13(20)14(12)21-15;/h3-11H2,1-2H3,(H,17,18);1H
  • InChiKey: VTYGVPHWBJKBTR-UHFFFAOYSA-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
Cavia porcellus 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Starlite/ChEMBL References
Cavia porcellus Sigma-1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase   229 aa 213 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.185 1 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.134 0.134
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.185 1 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.185 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.185 1 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.185 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.185 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.185 1 0.5
Echinococcus multilocularis lysosomal protective protein 0.185 1 1
Loa Loa (eye worm) hypothetical protein 0.185 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.185 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.185 1 1
Echinococcus granulosus lysosomal protective protein 0.185 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.185 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.185 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum ChEMBL. 22075234
Ki (binding) > 10000 nM Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea pig liver membranes ChEMBL. 22075234

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.