Detailed information for compound 1523022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.531 | Formula: C19H31N3O6S
  • H donors: 1 H acceptors: 5 LogP: 1.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C1(CCOCC1)CS(=O)(=O)N1CCC(CC1)CCc1c(C)noc1C)O
  • InChi: 1S/C19H31N3O6S/c1-15-18(16(2)28-20-15)4-3-17-5-9-21(10-6-17)29(25,26)13-19(22(24)14-23)7-11-27-12-8-19/h14,17,24H,3-13H2,1-2H3
  • InChiKey: ISHINUUQDKDNHQ-UHFFFAOYSA-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 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 4 Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Brugia malayi ADAM-TS Spacer 1 family protein Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Matrilysin homolog 0.0058 0.1161 0.6636
Brugia malayi ADAMTS-like protease 0.0067 0.1641 0.1641
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0063 0.1399 0.4696
Brugia malayi angiogenesis inhibito 0.0067 0.1641 0.1641
Brugia malayi hypothetical protein 0.0063 0.1399 0.1399
Onchocerca volvulus Papilin homolog 0.0069 0.1749 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.3218 1
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0091 0.2979 0.8685
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0091 0.2979 0.8685
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.3218 1
Brugia malayi Matrixin family protein 0.0064 0.1451 0.1451
Loa Loa (eye worm) hypothetical protein 0.0219 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.1399 0.0269
Loa Loa (eye worm) matrixin family protein 0.0064 0.1451 0.0328
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.1161 0.6636
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0091 0.2979 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1749 0.0666

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 30 ml/min.kg Clearance in mouse ChEMBL. 21536437
CL (ADMET) < 2 uL/min/10^6cells Intrinsic clearance in human hepatocytes measured per million cells ChEMBL. 21536437
F (ADMET) = 0.62 % Absolute bioavailability in mouse ChEMBL. 21536437
F (ADMET) = 54 % Oral bioavailability in mouse ChEMBL. 21536437
Fu (ADMET) > 50 % Free drug level in human ChEMBL. 21536437
IC50 (binding) = 26 nM Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay ChEMBL. 21536437
IC50 (binding) = 860 nM Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay ChEMBL. 21536437
IC50 (binding) > 23000 nM Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay ChEMBL. 21536437
IC50 (binding) > 23000 nM Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay ChEMBL. 21536437
IC50 (binding) > 25000 nM Inhibition of recombinant human MMP-9 assessed as substrate cleavage after 20 hrs by fluorescence assay ChEMBL. 21536437
IC50 (binding) > 31000 nM Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay ChEMBL. 21536437
IC50 (binding) > 10 uM Inhibition of recombinant human MMP-1 assessed as substrate cleavage after 20 hrs by fluorescence assay ChEMBL. 21536437
IC50 (binding) > 100 uM Inhibition of human ERG ChEMBL. 21536437
Inhibition (ADMET) Inhibition of CYP3A4 ChEMBL. 21536437
Inhibition (ADMET) Inhibition of CYP2D6 ChEMBL. 21536437
Inhibition (ADMET) Inhibition of CYP2C9 ChEMBL. 21536437
Inhibition (ADMET) Inhibition of CYP2C19 ChEMBL. 21536437
Inhibition (ADMET) Inhibition of CYP1A2 ChEMBL. 21536437
Papp (ADMET) = 8.3 10'-6 cm/s Apparent permeability across apical to basolateral side in human Caco2 cells at 10 uM ChEMBL. 21536437
T1/2 (ADMET) = 2.6 hr Half life in mouse ChEMBL. 21536437
Vdss (ADMET) = 2.5 L/Kg Volume of distribution at steady state in mouse ChEMBL. 21536437

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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