Detailed information for compound 34134

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.636 | Formula: C29H43N2O4P
  • H donors: 3 H acceptors: 4 LogP: 4.92 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)[C@@H](C(C)(C)C)NC(=O)C(CP(=O)(Cc1ccc(cc1)Cc1ccccc1)O)CCC(C)C
  • InChi: 1S/C29H43N2O4P/c1-21(2)12-17-25(27(32)31-26(28(33)30-6)29(3,4)5)20-36(34,35)19-24-15-13-23(14-16-24)18-22-10-8-7-9-11-22/h7-11,13-16,21,25-26H,12,17-20H2,1-6H3,(H,30,33)(H,31,32)(H,34,35)/t25?,26-/m0/s1
  • InChiKey: SMXPIECMTBWEDK-AMVUTOCUSA-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 13 (collagenase 3) Starlite/ChEMBL References
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 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0129 0.4117 1
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0116 0.2945 0.3636
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0127 0.3999 0.5
Echinococcus multilocularis irregular chiasm roughest protein immunoglobulin set domain containing protein 0.0129 0.4117 0.1662
Trypanosoma cruzi lanosterol synthase, putative 0.0127 0.3999 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0116 0.2945 0.5
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0116 0.2945 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0164 0.7474 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0191 1 1
Giardia lamblia Prenyltransferase 0.0116 0.2945 0.5
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0116 0.2945 0.5
Echinococcus multilocularis nephrin 0.0129 0.4117 0.1662
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0116 0.2945 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.2342 0.6812
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.2342 0.6812
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0116 0.2945 0.5
Echinococcus granulosus nephrin 0.0129 0.4117 0.1662
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0116 0.2945 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.2342 0.6812
Echinococcus granulosus Immunoglobulin 0.0129 0.4117 0.1662
Echinococcus multilocularis Immunoglobulin 0.0129 0.4117 0.1662
Trypanosoma cruzi protein farnesyltransferase, putative 0.0116 0.2945 0.3636
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0164 0.7474 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0116 0.2945 0.5
Schistosoma mansoni hypothetical protein 0.0129 0.4117 1
Trypanosoma brucei lanosterol synthase 0.0127 0.3999 1
Brugia malayi hypothetical protein 0.0164 0.7474 1
Echinococcus granulosus nephrin 0.0129 0.4117 0.1662
Brugia malayi Immunoglobulin I-set domain containing protein 0.0164 0.7474 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0.3015 0.5
Onchocerca volvulus Matrilysin homolog 0.0117 0.3015 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0116 0.2945 0.5
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0116 0.2945 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0164 0.7474 1
Echinococcus multilocularis conserved hypothetical protein 0.0129 0.4117 0.1662
Echinococcus granulosus irregular chiasm roughest protein 0.0129 0.4117 0.1662
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0116 0.2945 0.5
Leishmania major farnesyltransferase beta subunit 0.0116 0.2945 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0116 0.2945 0.3636
Trypanosoma cruzi lanosterol synthase, putative 0.0127 0.3999 1
Loa Loa (eye worm) matrixin family protein 0.0127 0.4 0.2331
Brugia malayi Matrixin family protein 0.0127 0.4 0.2331
Loa Loa (eye worm) matrixin family protein 0.0117 0.3015 0.0156

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 3000 nM Inhibition of recombinant Matrix metalloproteinase-13 (MMP-13) ChEMBL. 10021913
IC50 (binding) > 3000 nM Inhibition of recombinant Matrix metalloproteinase-13 (MMP-13) ChEMBL. 10021913
IC50 (binding) = 3500 nM Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1). ChEMBL. 10021913
IC50 (binding) = 3500 nM Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1). ChEMBL. 10021913

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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