Detailed information for compound 1594143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.59 | Formula: C29H33N3O4
  • H donors: 2 H acceptors: 3 LogP: 2.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)Oc1ccc(cc1)C#C[C@]1(O)CN2CCC1CC2)NC1CCN(CC1)C(=O)C
  • InChi: 1S/C29H33N3O4/c1-21(33)32-18-13-25(14-19-32)30-28(34)23-4-8-27(9-5-23)36-26-6-2-22(3-7-26)10-15-29(35)20-31-16-11-24(29)12-17-31/h2-9,24-25,35H,11-14,16-20H2,1H3,(H,30,34)/t29-/m0/s1
  • InChiKey: IERBLZLEQYZHMU-LJAQVGFWSA-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 14 (membrane-inserted) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 12 (macrophage elastase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative Get druggable targets OG5_129064 All targets in OG5_129064
Brugia malayi Matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus granulosus matrix metallopeptidase 7 M10 family Get druggable targets OG5_129064 All targets in OG5_129064
Onchocerca volvulus Matrilysin homolog Get druggable targets OG5_129064 All targets in OG5_129064

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 12 (macrophage elastase) 470 aa 467 aa 32.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0368 0.5668 0.5
Loa Loa (eye worm) matrixin family protein 0.0257 0.2211 0.3266
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0368 0.5668 0.5022
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0508 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0368 0.5668 1
Chlamydia trachomatis sulfite reductase 0.0227 0.1299 0.5
Brugia malayi flavodoxin family protein 0.0368 0.5668 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0368 0.5668 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0368 0.5668 0.5022
Onchocerca volvulus Matrilysin homolog 0.0344 0.4908 1
Brugia malayi FAD binding domain containing protein 0.0368 0.5668 1
Giardia lamblia Hypothetical protein 0.0326 0.437 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0203 0.0534 0.0941
Loa Loa (eye worm) FAD binding domain-containing protein 0.0227 0.1299 0.149
Schistosoma mansoni cytochrome P450 reductase 0.0368 0.5668 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0368 0.5668 1
Plasmodium falciparum nitric oxide synthase, putative 0.0368 0.5668 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0368 0.5668 1
Loa Loa (eye worm) hypothetical protein 0.0368 0.5668 1
Brugia malayi Matrixin family protein 0.0367 0.5626 0.9903
Giardia lamblia Nitric oxide synthase, inducible 0.0326 0.437 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0368 0.5668 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0368 0.5668 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0368 0.5668 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0368 0.5668 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0227 0.1299 0.2291
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0368 0.5668 0.5
Leishmania major p450 reductase, putative 0.0368 0.5668 1
Trypanosoma cruzi p450 reductase, putative 0.0368 0.5668 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0368 0.5668 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0368 0.5668 0.5022
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0368 0.5668 0.5
Loa Loa (eye worm) matrixin family protein 0.0367 0.5626 0.9918
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0368 0.5668 0.5022

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 5 Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis ChEMBL. 22153941
IC50 (binding) > 5 Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis ChEMBL. 22153941
IC50 (binding) > 5 Inhibition of MMP9 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis ChEMBL. 22153941
IC50 (binding) = 5.3 Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis ChEMBL. 22153941
IC50 (binding) = 7.4 Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis ChEMBL. 22153941

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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