Detailed information for compound 2199262

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.294 | Formula: C25H39N3O4
  • H donors: 4 H acceptors: 4 LogP: 4.04 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 0
  • SMILES: ONC(=O)CC(C(=O)NC(C(C)(C)C)C(=O)NC1CCCCC1)CCCc1ccccc1
  • InChi: InChI=1S/C25H39N3O4/c1-25(2,3)22(24(31)26-20-15-8-5-9-16-20)27-23(30)19(17-21(29)28-32)14-10-13-18-11-6-4-7-12-18/h4,6-7,11-12,19-20,22,32H,5,8-10,13-17H2,1-3H3,(H,26,31)(H,27,30)(H,28,29)
  • InChiKey: WTMNDZGXJUPIBE-UHFFFAOYSA-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 matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.1053 0.2551 0.5
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Brugia malayi reverse transcriptase 0.0089 0.0072 0.0226
Schistosoma mansoni phosphoglucomutase 0.1053 0.2551 0.2551
Brugia malayi Matrixin family protein 0.0115 0.0137 0.0481
Brugia malayi reverse transcriptase 0.0089 0.0072 0.0226
Schistosoma mansoni hypothetical protein 0.0067 0.0015 0.0015
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0172 0.0285 0.1118
Brugia malayi RNase H family protein 0.1053 0.2551 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Brugia malayi Zinc knuckle family protein 0.0089 0.0072 0.0226
Treponema pallidum ribonuclease H (rnhA) 0.1053 0.2551 0.5
Loa Loa (eye worm) matrixin family protein 0.0115 0.0137 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0105 0.0112 0.0384
Schistosoma mansoni serine/threonine protein kinase 0.0089 0.0072 0.0072
Echinococcus granulosus ribonuclease H1 0.1053 0.2551 1
Schistosoma mansoni hypothetical protein 0.0089 0.0072 0.0072
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0 0.5
Onchocerca volvulus Matrilysin homolog 0.0105 0.0112 0.0384
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Leishmania major ribonuclease H1, putative 0.1053 0.2551 1
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0089 0.0072 0.0283
Echinococcus multilocularis ribonuclease H1 0.1053 0.2551 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Trypanosoma brucei ribonuclease H1 0.1053 0.2551 0.2497
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0089 0.0072 0.0226
Trypanosoma brucei RNA helicase, putative 0.3948 1 1
Schistosoma mansoni scy1(yeast) protein kinase-like 0.0089 0.0072 0.0072
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0 0.5
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Brugia malayi reverse transcriptase 0.0089 0.0072 0.0226
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0089 0.0072 0.0283
Trypanosoma cruzi ribonuclease H1, putative 0.1053 0.2551 1
Echinococcus granulosus RNA directed DNA polymerase 0.0089 0.0072 0.0283
Brugia malayi hypothetical protein 0.0089 0.0072 0.0226
Trypanosoma brucei ingi protein (ORF1) 0.1142 0.2781 0.2728
Brugia malayi RNase H family protein 0.1053 0.2551 1
Brugia malayi Zinc knuckle family protein 0.0089 0.0072 0.0226
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.1142 0.2781 0.2728
Schistosoma mansoni phosphoglucomutase 0.1053 0.2551 0.2551
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0 0.5
Schistosoma mansoni phosphoglucomutase 0.1053 0.2551 0.2551
Schistosoma mansoni protein kinase 0.0089 0.0072 0.0072
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0172 0.0285 0.1118
Trypanosoma cruzi ribonuclease H1, putative 0.1053 0.2551 1
Mycobacterium tuberculosis Possible maturase 0.0089 0.0072 1
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0089 0.0072 0.0283
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Trypanosoma brucei unspecified product 0.1142 0.2781 0.2728
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Schistosoma mansoni hypothetical protein 0.0089 0.0072 0.0072
Brugia malayi hypothetical protein 0.0089 0.0072 0.0226
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0089 0.0072 0.0283
Onchocerca volvulus 0.0089 0.0072 0.0226
Brugia malayi hypothetical protein 0.0089 0.0072 0.0226
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Toxoplasma gondii ribonuclease HI protein 0.1053 0.2551 1
Brugia malayi RNase H family protein 0.1053 0.2551 1
Brugia malayi hypothetical protein 0.0089 0.0072 0.0226
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Echinococcus granulosus KRAB A domain containing protein 0.0089 0.0072 0.0283
Onchocerca volvulus Ribonuclease H1 homolog 0.1053 0.2551 1
Trypanosoma brucei ingi protein (ORF1) 0.1142 0.2781 0.2728
Echinococcus multilocularis RNA directed DNA polymerase 0.0089 0.0072 0.0283
Trypanosoma brucei hypothetical protein, conserved 0.1142 0.2781 0.2728
Trichomonas vaginalis ribonuclease H1, putative 0.1053 0.2551 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Onchocerca volvulus 0.0089 0.0072 0.0226
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Giardia lamblia Ribonuclease H 0.1053 0.2551 1
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0089 0.0072 0.0283
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0089 0.0072 0.0283
Brugia malayi Pao retrotransposon peptidase family protein 0.0089 0.0072 0.0226

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.886 Inhibition of human recombinant MMP2 by colorimetric analysis ChEMBL. 27452283
IC50 (binding) = 1.3 nM Inhibition of human recombinant MMP2 by colorimetric analysis ChEMBL. 27452283

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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