Detailed information for compound 993299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.496 | Formula: C24H21FN2O7S
  • H donors: 3 H acceptors: 5 LogP: 4.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Oc1ccc(cc1)F)Nc1ccc2c(c1)c1ccc(cc1o2)S(=O)(=O)N[C@H](C(=O)O)C(C)C
  • InChi: 1S/C24H21FN2O7S/c1-13(2)22(23(28)29)27-35(31,32)17-8-9-18-19-11-15(5-10-20(19)34-21(18)12-17)26-24(30)33-16-6-3-14(25)4-7-16/h3-13,22,27H,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1
  • InChiKey: JFCGISGLHXBESS-QFIPXVFZSA-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 12 (macrophage elastase) 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
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 12 (macrophage elastase) 470 aa 467 aa 32.1 %
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
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0.4621 1
Schistosoma mansoni furin-1 (S08 family) 0.0069 0.1197 0.1559
Loa Loa (eye worm) endoprotease bli-4 0.0159 0.768 1
Schistosoma mansoni hypothetical protein 0.0075 0.1585 0.2064
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0159 0.768 1
Echinococcus multilocularis neuroendocrine convertase 2 0.01 0.3416 0.0347
Echinococcus granulosus furin 0.0159 0.768 0.6599
Loa Loa (eye worm) hypothetical protein 0.0159 0.768 1
Echinococcus granulosus neuroendocrine convertase 2 0.01 0.3416 0.0347
Mycobacterium leprae PROBABLE HYDROLASE 0.0064 0.0827 0.5
Giardia lamblia High cysteine membrane protein Group 2 0.0059 0.047 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0191 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0097 0.318 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0097 0.318 0.5
Brugia malayi neuroendocrine convertase 1 precursor 0.01 0.3416 0.4448
Brugia malayi Matrixin family protein 0.0127 0.5379 0.7004
Loa Loa (eye worm) matrixin family protein 0.0117 0.4621 0.6016
Loa Loa (eye worm) matrixin family protein 0.0127 0.5379 0.7004
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0064 0.0827 0.5
Brugia malayi Hemopexin family protein 0.0075 0.1585 0.2064
Onchocerca volvulus Matrilysin homolog 0.0117 0.4621 1
Brugia malayi proprotein convertase 2 0.01 0.3416 0.4448
Onchocerca volvulus 0.0075 0.1585 0.3431
Brugia malayi endoprotease bli-4 precursor 0.0159 0.768 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0707 0.092
Brugia malayi celfurPC protein 0.0128 0.5461 0.711
Mycobacterium ulcerans hydrolase 0.0064 0.0827 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.0827 0.1077
Echinococcus multilocularis 0.0128 0.5461 0.3344
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0064 0.0827 0.1077

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.1 nM Inhibition of human recombinant MMP12 expressed in Escherichia coli ChEMBL. 19278250
IC50 (binding) = 200 nM Inhibition of human recombinant MMP13 expressed in Escherichia coli ChEMBL. 19278250

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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