Detailed information for compound 16983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.582 | Formula: C19H38N2O3S
  • H donors: 3 H acceptors: 3 LogP: 4.24 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)C[C@H](CS)O
  • InChi: 1S/C19H38N2O3S/c1-6-7-8-9-10-11-14(12-15(22)13-25)17(23)21-16(18(24)20-5)19(2,3)4/h14-16,22,25H,6-13H2,1-5H3,(H,20,24)(H,21,23)/t14-,15-,16-/m1/s1
  • InChiKey: PNKICJSNJYXQOE-BZUAXINKSA-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 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) 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 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
Mycobacterium leprae probable zinc metalloprotease 0.0095 0.2608 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0048 0.0602 0.1993
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0074 0.1706 0.5647
Schistosoma mansoni hypothetical protein 0.0104 0.3021 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.1706 0.2766
Loa Loa (eye worm) matrix metalloproteinase 0.0074 0.1706 0.2766
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0095 0.2608 0.8632
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0048 0.0602 0.1993
Loa Loa (eye worm) hypothetical protein 0.0072 0.1622 0.263
Loa Loa (eye worm) hypothetical protein 0.0095 0.2608 0.4228
Loa Loa (eye worm) hypothetical protein 0.0072 0.1622 0.263
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0667 0.1081
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0048 0.0602 0.1993
Loa Loa (eye worm) hypothetical protein 0.009 0.2392 0.3878
Loa Loa (eye worm) peptidase family M13 containing protein 0.007 0.1551 0.2515
Brugia malayi Matrixin family protein 0.0074 0.1706 0.2766
Loa Loa (eye worm) hypothetical protein 0.0049 0.0667 0.1081
Loa Loa (eye worm) peptidase family M13 containing protein 0.007 0.1551 0.2515
Brugia malayi Matrixin family protein 0.0074 0.1706 0.2766
Toxoplasma gondii peptidase family M13 protein 0.0095 0.2608 0.5
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0095 0.2608 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0695 0.23
Onchocerca volvulus Matrilysin homolog 0.0163 0.5538 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1622 0.263
Loa Loa (eye worm) hypothetical protein 0.0095 0.2608 0.4228
Onchocerca volvulus 0.0074 0.1706 0.2294
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0667 0.1081
Loa Loa (eye worm) hypothetical protein 0.0072 0.1622 0.263
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0095 0.2608 0.4228
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0667 0.1081
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1622 0.263
Brugia malayi Matrixin family protein 0.0074 0.1706 0.2766
Loa Loa (eye worm) hypothetical protein 0.0072 0.1622 0.263
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0048 0.0602 0.1993
Loa Loa (eye worm) hypothetical protein 0.0074 0.1706 0.2766
Loa Loa (eye worm) hypothetical protein 0.007 0.1551 0.2515
Loa Loa (eye worm) matrixin family protein 0.0178 0.6168 1
Loa Loa (eye worm) hypothetical protein 0.007 0.1551 0.2515
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.009 0.2392 0.3878
Loa Loa (eye worm) hypothetical protein 0.007 0.1551 0.2515
Loa Loa (eye worm) hypothetical protein 0.0074 0.1706 0.2766
Onchocerca volvulus Matrilysin homolog 0.0074 0.1706 0.2294
Brugia malayi Matrixin family protein 0.0178 0.6168 1
Onchocerca volvulus 0.0104 0.3021 0.4938
Loa Loa (eye worm) hypothetical protein 0.0047 0.0565 0.0916
Loa Loa (eye worm) matrixin family protein 0.0163 0.5538 0.898
Onchocerca volvulus Matrix metalloproteinase homolog 0.0163 0.5538 1
Brugia malayi Hemopexin family protein 0.0104 0.3021 0.4898
Brugia malayi Peptidase family M13 containing protein 0.0095 0.2608 0.4228
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0048 0.0602 0.1993
Loa Loa (eye worm) hypothetical protein 0.0095 0.2608 0.4228
Mycobacterium ulcerans zinc metalloprotease 0.0095 0.2608 1
Loa Loa (eye worm) hypothetical protein 0.007 0.1551 0.2515
Brugia malayi Matrixin family protein 0.0074 0.1706 0.2766

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 nM Inhibition of matrix metalloproteinase-9, gelatinase-B ChEMBL. 9871728
IC50 (binding) = 12 nM Inhibition of matrix metalloproteinase-9, gelatinase-B ChEMBL. 9871728
IC50 (binding) = 140 nM Inhibition of matrix metalloproteinase-1, Collagenase-1 ChEMBL. 9871728
IC50 (binding) = 140 nM Inhibition of matrix metalloproteinase-1, Collagenase-1 ChEMBL. 9871728
IC50 (binding) = 430 nM Inhibition of matrix metalloproteinase-3, stromelysin-1 ChEMBL. 9871728
IC50 (binding) = 430 nM Inhibition of matrix metalloproteinase-3, stromelysin-1 ChEMBL. 9871728

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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