Detailed information for compound 16339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 656.94 | Formula: C32H56N4O6S2
  • H donors: 5 H acceptors: 6 LogP: 5.73 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCC(C(=O)N[C@H](C(=O)NC(=O)C(CC(C)C)NCC)CCCCNS(=O)(=O)c1ccc(cc1)C)C(CS)O
  • InChi: 1S/C32H56N4O6S2/c1-6-8-9-10-11-14-26(29(37)22-43)30(38)35-27(31(39)36-32(40)28(33-7-2)21-23(3)4)15-12-13-20-34-44(41,42)25-18-16-24(5)17-19-25/h16-19,23,26-29,33-34,37,43H,6-15,20-22H2,1-5H3,(H,35,38)(H,36,39,40)/t26?,27-,28?,29?/m0/s1
  • InChiKey: UHMGUSIGEQSULM-HKHBYEJGSA-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
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) 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 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.002 0.0099 0.0099
Brugia malayi Matrixin family protein 0.0074 0.2244 0.3497
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.002 0.0099 0.0099
Echinococcus granulosus tyrosine protein kinase Btk29A 0.002 0.0099 0.0099
Brugia malayi Matrixin family protein 0.0074 0.2244 0.3497
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.1298 0.3736
Echinococcus granulosus tyrosine protein kinase Fyn 0.002 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0074 0.2244 0.3497
Loa Loa (eye worm) hypothetical protein 0.0074 0.2244 0.3497
Loa Loa (eye worm) SRC-1 0.002 0.0099 0.0155
Onchocerca volvulus Matrilysin homolog 0.0163 0.5828 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.002 0.0099 0.0099
Schistosoma mansoni tyrosine kinase 0.002 0.0099 0.0286
Onchocerca volvulus 0.0104 0.3473 0.3431
Echinococcus multilocularis tyrosine protein kinase Src42A 0.002 0.0099 0.0099
Schistosoma mansoni tyrosine kinase 0.002 0.0099 0.0286
Echinococcus granulosus tyrosine protein kinase Fyn 0.002 0.0099 0.0099
Onchocerca volvulus Matrix metalloproteinase homolog 0.0163 0.5828 1
Brugia malayi Matrixin family protein 0.0178 0.6416 1
Loa Loa (eye worm) hypothetical protein 0.009 0.2885 0.4497
Mycobacterium leprae PROBABLE HYDROLASE 0.009 0.2885 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.2244 0.3497
Echinococcus multilocularis tyrosine protein kinase Src64B 0.002 0.0099 0.0099
Echinococcus multilocularis tyrosine protein kinase Fyn 0.002 0.0099 0.0099
Loa Loa (eye worm) matrixin family protein 0.0178 0.6416 1
Brugia malayi Matrixin family protein 0.0074 0.2244 0.3497
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.002 0.0099 0.0099
Echinococcus granulosus tyrosine protein kinase Src64B 0.002 0.0099 0.0099
Echinococcus granulosus tyrosine protein kinase Src42A 0.002 0.0099 0.0099
Schistosoma mansoni tyrosine kinase 0.002 0.0099 0.0286
Schistosoma mansoni hypothetical protein 0.0104 0.3473 1
Echinococcus granulosus c src tyrosine kinase 0.002 0.0099 0.0099
Loa Loa (eye worm) matrix metalloproteinase 0.0074 0.2244 0.3497
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.002 0.0099 0.0099
Schistosoma mansoni tyrosine kinase 0.002 0.0099 0.0286
Echinococcus multilocularis tyrosine protein kinase Fgr 0.002 0.0099 0.0099
Brugia malayi Hemopexin family protein 0.0104 0.3473 0.5414
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.002 0.0099 0.0286
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.009 0.2885 0.4497
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.002 0.0099 0.0099
Echinococcus multilocularis c src tyrosine kinase 0.002 0.0099 0.0099
Echinococcus multilocularis tyrosine protein kinase Fyn 0.002 0.0099 0.0099
Echinococcus granulosus tyrosine protein kinase Fyn 0.002 0.0099 0.0099
Brugia malayi Matrixin family protein 0.0074 0.2244 0.3497
Brugia malayi SRC-1 0.002 0.0099 0.0155
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.002 0.0099 0.0099
Brugia malayi Tyrosine-protein kinase abl-1 0.002 0.0099 0.0155
Loa Loa (eye worm) matrixin family protein 0.0163 0.5828 0.9083
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0268 1 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.009 0.2885 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.002 0.0099 0.0099
Mycobacterium ulcerans hydrolase 0.009 0.2885 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0074 0.2244 0.646
Echinococcus granulosus tyrosine protein kinase Lyn 0.002 0.0099 0.0099

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 nM In vitro inhibitory activity against collagenase-1(MMP-1). ChEMBL. 9871727
IC50 (binding) > 10 nM In vitro inhibitory activity against collagenase-1(MMP-1). ChEMBL. 9871727
IC50 (binding) = 110 nM In vitro inhibitory activity against stromelysin-3 (MMP-3) ChEMBL. 9871727
IC50 (binding) = 110 nM In vitro inhibitory activity against stromelysin-3 (MMP-3) ChEMBL. 9871727
IC50 (binding) = 780 nM In vitro inhibitory activity against gelatinase-B(MMP-9). ChEMBL. 9871727
IC50 (binding) = 780 nM In vitro inhibitory activity against gelatinase-B(MMP-9). ChEMBL. 9871727

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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