Detailed information for compound 1817705

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.366 | Formula: C24H23Cl2N3
  • H donors: 0 H acceptors: 2 LogP: 5.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ncccn1
  • InChi: 1S/C24H23Cl2N3/c25-21-8-3-1-6-19(21)23(20-7-2-4-9-22(20)26)29-17-10-11-18(29)15-16(14-17)24-27-12-5-13-28-24/h1-9,12-13,16-18,23H,10-11,14-15H2/t16-,17+,18-
  • InChiKey: GTTLNEWKHRVGCY-BCDXTJNWSA-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 opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opiate receptor-like 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
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0191 1 0.5
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0191 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0 0.5
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0191 1 0.5
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0191 1 0.5
Onchocerca volvulus 0.0191 1 0.5
Onchocerca volvulus 0.0191 1 0.5
Onchocerca volvulus 0.0191 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 15 % Inhibition of human ERG channel at 5 uM by rubidium efflux assay ChEMBL. 19678644
Ki (binding) = 6 nM Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting ChEMBL. 19678644
Ki (binding) = 1175 nM Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by Topcount microplate scintillation counting ChEMBL. 19678644
Ratio (binding) Activation of full length human liver PXR expressed in human HepG2/C3A cells at 1 uM by luciferase reporter gene assay relative to rifampicin ChEMBL. 19678644

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.