Detailed information for compound 161850

Basic information

Technical information
  • TDR Targets ID: 161850
  • Name: [(3aS,9bS)-3-[4-[(4-phenylbenzoyl)amino]butyl ]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] methanesulfonate
  • MW: 518.667 | Formula: C30H34N2O4S
  • H donors: 1 H acceptors: 3 LogP: 5.46 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(cc1)c1ccccc1)NCCCCN1CC[C@@H]2[C@@H]1CCc1c2cccc1OS(=O)(=O)C
  • InChi: 1S/C30H34N2O4S/c1-37(34,35)36-29-11-7-10-25-26-18-21-32(28(26)17-16-27(25)29)20-6-5-19-31-30(33)24-14-12-23(13-15-24)22-8-3-2-4-9-22/h2-4,7-15,26,28H,5-6,16-21H2,1H3,(H,31,33)/t26-,28-/m0/s1
  • InChiKey: FAWJQUFCTSZCAC-XCZPVHLTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methanesulfonic acid [(3aS,9bS)-3-[4-[[oxo-(4-phenylphenyl)methyl]amino]butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] ester
  • [(3aS,9bS)-3-[4-[(4-phenylphenyl)carbonylamino]butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] methanesulfonate
  • methanesulfonic acid [(3aS,9bS)-3-[4-[(4-phenylbenzoyl)amino]butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 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 hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ryanodine receptor related 0.0486 1 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0149 0.1508 0.0785
Loa Loa (eye worm) ryanodine receptor 0.0115 0.0655 0.1193
Echinococcus multilocularis ryanodine receptor 44f 0.0394 0.7672 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0096 0.0175
Echinococcus granulosus ryanodine receptor 44f 0.0394 0.7672 1
Leishmania major hypothetical protein, conserved 0.0119 0.0767 0.5
Loa Loa (eye worm) hypothetical protein 0.0307 0.5494 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0175 0.2179 0.5
Loa Loa (eye worm) ryanodine receptor 0.0182 0.2338 0.4255
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0175 0.2179 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.3 Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]-iodosulpride displacement. ChEMBL. 9873637
Ki (binding) = -6.5 Binding affinity at Dopamine receptor D2 expressed in CHO cells by [125I]-iodosulpride displacement. ChEMBL. 9873637
Log Ki (binding) = 6.5 Binding affinity at Dopamine receptor D2 expressed in CHO cells by [125I]-iodosulpride displacement. ChEMBL. 9873637
Log Ki (binding) = 8.3 Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]-iodosulpride displacement. ChEMBL. 9873637
Ratio (binding) = 65 Selectivity of binding affinities at D3 receptor and D2 receptors ChEMBL. 9873637

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.

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