Detailed information for compound 157245

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.509 | Formula: C23H30N4O4
  • H donors: 4 H acceptors: 4 LogP: 1.14 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)Cc1ccccc1)CN(C)C
  • InChi: 1S/C23H30N4O4/c1-27(2)16-19(14-21(28)26-31)22(29)25-20(13-17-9-5-3-6-10-17)23(30)24-15-18-11-7-4-8-12-18/h3-12,19-20,31H,13-16H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)/t19-,20-/m0/s1
  • InChiKey: CPGLTYYWBQEXEK-PMACEKPBSA-N  


Substructure search Similarity search

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 matrix metallopeptidase 1 (interstitial collagenase) 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 Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0108 0.0498 0.5
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0362 0.338 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0946 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0946 1 1
Treponema pallidum flavodoxin 0.0362 0.338 1
Brugia malayi diaphorase 0.0108 0.0498 0.0498
Brugia malayi flavodoxin family protein 0.0362 0.338 0.338
Echinococcus granulosus cytochrome b5 reductase 4 0.0108 0.0498 0.014
Loa Loa (eye worm) diaphorase 0.0108 0.0498 0.0498
Echinococcus granulosus methionine synthase reductase 0.0584 0.5899 0.5744
Toxoplasma gondii flavodoxin domain-containing protein 0.0469 0.4599 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0946 1 1
Echinococcus multilocularis methionine synthase reductase 0.0584 0.5899 0.5744
Plasmodium vivax flavodoxin domain containing protein 0.0839 0.8781 0.8717
Toxoplasma gondii flavodoxin domain-containing protein 0.0469 0.4599 1
Brugia malayi FAD binding domain containing protein 0.0946 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0108 0.0498 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0946 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0946 1 1
Brugia malayi FAD binding domain containing protein 0.0584 0.5899 0.5899
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0946 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0469 0.4599 0.4316
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0108 0.0498 0.014
Entamoeba histolytica type A flavoprotein, putative 0.0362 0.338 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0362 0.338 0.5
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0362 0.338 0.3033
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0108 0.0498 0.014
Leishmania major p450 reductase, putative 0.0946 1 1
Leishmania major cytochrome P450 reductase, putative 0.0839 0.8781 0.8717
Entamoeba histolytica type A flavoprotein, putative 0.0362 0.338 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0584 0.5899 0.5899
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0108 0.0498 0.0498
Entamoeba histolytica type A flavoprotein, putative 0.0362 0.338 0.5
Loa Loa (eye worm) flavodoxin family protein 0.0362 0.338 0.338
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0946 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0946 1 1
Mycobacterium tuberculosis Possible oxygenase 0.0108 0.0498 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0362 0.338 0.3033
Leishmania major hypothetical protein, conserved 0.0362 0.338 0.3033
Echinococcus granulosus cytochrome b5 reductase 4 0.0108 0.0498 0.014
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0946 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0946 1 1
Plasmodium vivax hypothetical protein, conserved 0.0362 0.338 0.3033
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0362 0.338 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0946 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0108 0.0498 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0946 1 1
Trypanosoma cruzi p450 reductase, putative 0.0946 1 1
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0108 0.0498 0.0498
Giardia lamblia Hypothetical protein 0.0839 0.8781 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0946 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0946 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0362 0.338 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0946 1 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0362 0.338 0.3033
Chlamydia trachomatis sulfite reductase 0.0584 0.5899 1
Echinococcus multilocularis cytochrome b5 reductase 4 0.0108 0.0498 0.014
Loa Loa (eye worm) hypothetical protein 0.0946 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0839 0.8781 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0946 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0477 0.468 0.4402
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0584 0.5899 0.5684
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0839 0.8781 0.8159
Schistosoma mansoni cytochrome P450 reductase 0.0946 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0362 0.338 0.3033
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0108 0.0498 0.5
Mycobacterium tuberculosis Probable monooxygenase 0.0108 0.0498 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0946 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibitory activity towards human recombinant fibroblast collagenase ChEMBL. 9871622
IC50 (binding) > 10 uM Inhibitory activity towards human recombinant fibroblast collagenase ChEMBL. 9871622
IC50 (binding) > 20 uM Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line) ChEMBL. 9871622
IC50 (binding) > 20 uM Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line) ChEMBL. 9871622

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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