Detailed information for compound 231274

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.614 | Formula: C24H34N4O7S--
  • H donors: 0 H acceptors: 6 LogP: -0.54 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)CCC(=O)[O-].COc1ccccc1N1CCN(CC1)Cc1ccc(n1C)CN(S(=O)(=O)C)C
  • InChi: 1S/C20H30N4O3S.C4H6O4/c1-21(28(4,25)26)15-17-9-10-18(22(17)2)16-23-11-13-24(14-12-23)19-7-5-6-8-20(19)27-3;5-3(6)1-2-4(7)8/h5-10H,11-16H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/p-2
  • InChiKey: ZMOLQEXRXSEFTM-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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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
Brugia malayi Matrixin family protein 0.0298 0.0396 0.1493
Trypanosoma cruzi Peptide deformylase 2, putative 0.0525 0.242 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0525 0.242 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.1376 1 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0363 0.0974 0.3672
Onchocerca volvulus Matrilysin homolog 0.0298 0.0396 0.1092
Plasmodium falciparum peptide deformylase 0.1376 1 0.5
Onchocerca volvulus Matrilysin homolog 0.0661 0.3628 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0525 0.242 0.5
Loa Loa (eye worm) matrixin family protein 0.0661 0.3628 1
Loa Loa (eye worm) hypothetical protein 0.0363 0.0974 0.1789
Loa Loa (eye worm) matrixin family protein 0.0551 0.2654 0.6985
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0298 0.0396 1
Onchocerca volvulus 0.0298 0.0396 0.1092
Treponema pallidum polypeptide deformylase (def) 0.1376 1 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.0525 0.242 0.5
Plasmodium vivax peptide deformylase, putative 0.1376 1 0.5
Brugia malayi Matrixin family protein 0.0298 0.0396 0.1493
Trypanosoma brucei Peptide deformylase 2 0.0525 0.242 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0525 0.242 0.5
Brugia malayi Matrixin family protein 0.0298 0.0396 0.1493
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0914 0.5885 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0661 0.3628 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0914 0.5885 0.5
Brugia malayi Matrixin family protein 0.0551 0.2654 1
Brugia malayi Matrixin family protein 0.0298 0.0396 0.1493
Toxoplasma gondii hypothetical protein 0.1376 1 0.5
Mycobacterium ulcerans peptide deformylase 0.1376 1 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.1376 1 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0525 0.242 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.1376 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Esc loss (functional) = 4 % Percentage of animals failing to escape shock was measured, affording a rough index for nonspecific sedation at 15 mg/kg(ip) ChEMBL. 7473547
Inhibition (functional) = 23 % Conditioned avoidance response activity was determined by the ability to block the conditioned avoidance of a foot shock at 5 mg/kg(ip) ChEMBL. 7473547
Ki (binding) = 11 nM Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]-WB-4101 ChEMBL. 7473547
Ki (binding) > 1000 nM Binding affinity was determined against Dopamine receptor D2 using [3H]-spiperone ChEMBL. 7473547
T1/2 = 172 min Stability half-life at pH-2 ChEMBL. 7473547

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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