Detailed information for compound 944393

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.427 | Formula: C18H20N2O5S
  • H donors: 2 H acceptors: 4 LogP: 2.34 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H](C(=O)NS(=O)(=O)C)Cc1ccccc1)OCc1ccccc1
  • InChi: 1S/C18H20N2O5S/c1-26(23,24)20-17(21)16(12-14-8-4-2-5-9-14)19-18(22)25-13-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1
  • InChiKey: JINCVNAITAJQCM-INIZCTEOSA-N  

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 tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770

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
Mycobacterium ulcerans AraC/XylS family transcriptional regulator 0.0114 0.5 0.5
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0114 0.5 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0114 0.5 0.5
Mycobacterium ulcerans Ada regulatory protein AlkA 0.0114 0.5 0.5
Mycobacterium tuberculosis Transcriptional regulatory protein (probably AraC-family) 0.0114 0.5 0.5
Mycobacterium ulcerans transcriptional regulatory protein 0.0114 0.5 0.5
Mycobacterium tuberculosis Virulence-regulating transcriptional regulator VirS (AraC/XylS family) 0.0114 0.5 0.5
Mycobacterium ulcerans transcriptional regulatory protein 0.0114 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 17 microL/min/mg Intrinsic clearance in human liver microsomes at 100 uM ChEMBL. 25516784
Drug uptake (ADMET) = 90 pmol/min/mg Drug uptake in CHO-PepT1 cells expressing PepT1 (unknown origin) assessed as transporter mediated uptake at 100 uM ChEMBL. 25516784
IC50 (binding) = 60.6 nM Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis ChEMBL. 25516784

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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