Detailed information for compound 1848750

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.42 | Formula: C22H21N3O4
  • H donors: 2 H acceptors: 4 LogP: 3.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)c(ccc2)Nc1ccc(cc1)C(C)C
  • InChi: 1S/C22H21N3O4/c1-12(2)13-6-8-14(9-7-13)23-16-5-3-4-15-19(16)22(29)25(21(15)28)17-10-11-18(26)24-20(17)27/h3-9,12,17,23H,10-11H2,1-2H3,(H,24,26,27)
  • InChiKey: BWMPFRQENZHKOO-UHFFFAOYSA-N  

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
Schistosoma mansoni sodium/chloride dependent transporter 0.0166 0.0237 0.0621
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0618 0.3811 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0618 0.3811 0.5
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0618 0.3811 1
Loa Loa (eye worm) hypothetical protein 0.0618 0.3811 1
Echinococcus granulosus hypothetical protein 0.0632 0.3915 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0618 0.3811 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0618 0.3811 0.5
Mycobacterium tuberculosis Probable glutamate racemase MurI 0.1401 1 0.5
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0204 0.0535 0.1403
Schistosoma mansoni hypothetical protein 0.0496 0.2847 0.747
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0557 0.3328 0.8501
Mycobacterium ulcerans glutamate racemase 0.1401 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.0237 0.0621
Loa Loa (eye worm) HMP-2 protein 0.0204 0.0535 0.1403
Echinococcus multilocularis sodium and chloride dependent glycine 0.0166 0.0237 0.0621
Treponema pallidum glutamate racemase 0.1401 1 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0166 0.0237 0.0605
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0618 0.3811 0.5
Echinococcus multilocularis beta catenin 0.0204 0.0535 0.1403
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0618 0.3811 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0618 0.3811 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.0237 0.0621
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0618 0.3811 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0166 0.0237 0.0605
Echinococcus multilocularis lysosomal protective protein 0.0618 0.3811 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0166 0.0237 0.0621
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0557 0.3328 0.8732
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0166 0.0237 0.0621
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0618 0.3811 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0166 0.0237 0.0621
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0618 0.3811 0.5
Echinococcus granulosus beta catenin 0.0204 0.0535 0.1365
Schistosoma mansoni beta-catenin 0.0204 0.0535 0.1403
Echinococcus granulosus lysosomal protective protein 0.0618 0.3811 0.9735
Echinococcus multilocularis sodium and chloride dependent glycine 0.0166 0.0237 0.0621
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0618 0.3811 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity Cytotoxicity against BMOL-NT cells assessed as cell growth inhibition at 10 uM LITERATURE. 27208658
Activity (ADMET) = 89 % Cytotoxicity against human FRT-Jurkat cells assessed as reduction of cell viability by measuring cleaved caspase 3 at 10 uM by flow cytometer ChEMBL. No reference
Inhibition (binding) Inhibition of NF-kappaB p65 phosphorylation in BMOL-T cells by western blot analysis LITERATURE. 27208658
Inhibition (binding) = 19 % Inhibition of NFkappaB in human FRT-Jurkat cells expressing GFP assessed as reduction of TNF expression at 10 uM after 24 hrs by flow cytometry relative to control ChEMBL. No reference
TIME = 31 hr Cytotoxicity against BMOL-NT cells assessed as doubling time at 0 to 10 uM LITERATURE. 27208658

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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