Detailed information for compound 252682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.105 | Formula: C28H35ClFN2O4S-
  • H donors: 1 H acceptors: 3 LogP: 5.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC1CCC(CC1)CCN1CCc2c(CC1)ccc(c2)OS(=O)(=O)C)/C=C\c1ccc(cc1)F.[Cl-]
  • InChi: 1S/C28H35FN2O4S.ClH/c1-36(33,34)35-27-12-7-23-15-18-31(19-16-24(23)20-27)17-14-22-4-10-26(11-5-22)30-28(32)13-6-21-2-8-25(29)9-3-21;/h2-3,6-9,12-13,20,22,26H,4-5,10-11,14-19H2,1H3,(H,30,32);1H/p-1/b13-6+;/t22?,26-;
  • InChiKey: FJWVIPORYNQKTN-KJAQSZDZSA-M  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis sodium:hydrogen exchanger 0.0083 1 1
Schistosoma mansoni plexin 0.0032 0.1476 0.1476
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.0083 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0083 1 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0083 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.1476 0.1476
Echinococcus granulosus sodium:hydrogen exchanger 0.0083 1 1
Onchocerca volvulus 0.0054 0.5229 0.5229
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0083 1 1
Brugia malayi plexin A 0.0064 0.6873 0.6873
Schistosoma mansoni sodium/hydrogen exchanger 0.0083 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.0067 0.7377 0.7377
Loa Loa (eye worm) hypothetical protein 0.0054 0.5229 0.5229
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0083 1 1
Schistosoma mansoni plexin 0.0054 0.5229 0.5229
Loa Loa (eye worm) hypothetical protein 0.0083 1 1
Giardia lamblia Sodium/hydrogen exchanger 3 0.0083 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 1 1
Brugia malayi Plexin repeat family protein 0.0054 0.5229 0.5229
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0083 1 1
Loa Loa (eye worm) plexin A 0.0064 0.6873 0.6873
Echinococcus granulosus plexin a4 0.0064 0.6873 0.6873
Echinococcus granulosus sodium:hydrogen exchanger 0.0083 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 1 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0083 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0083 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0083 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0083 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.1476 0.1476
Loa Loa (eye worm) sodium/hydrogen exchanger 0.0083 1 1
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.0083 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0067 0.7377 0.7377
Loa Loa (eye worm) NHE-3 0.0083 1 1
Echinococcus multilocularis plexin a4 0.0064 0.6873 0.6873
Echinococcus multilocularis sodium:hydrogen exchanger 0.0083 1 1

Activities

Activity type Activity value Assay description Source Reference
Log Ki (binding) = 7.2 Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]-iodosulpride as radioligand ChEMBL. 14584946
Log Ki (binding) = 9.1 Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]-iodosulpride as radioligand ChEMBL. 14584946
Selectivity (binding) = 80 Selectivity was determined against Dopamine receptor D3 and Dopamine receptor D2 ChEMBL. 14584946

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.