Detailed information for compound 1581798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.533 | Formula: C25H24N2O5S
  • H donors: 2 H acceptors: 5 LogP: 4.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)C(C)C
  • InChi: 1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-12-8-21(9-13-23)20-6-10-22(11-7-20)32-16-19-5-3-4-18(14-19)15-26/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
  • InChiKey: DJEDDHGTONHFQL-XMMPIXPASA-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 ADAM metallopeptidase with thrombospondin type 1 motif, 4 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Brugia malayi ADAM-TS Spacer 1 family protein 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
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative 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
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
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.038 0.0884 0.5
Loa Loa (eye worm) hypothetical protein 0.038 0.0884 0.0882
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.0159 0.0247
Onchocerca volvulus 0.038 0.0884 1
Onchocerca volvulus 0.038 0.0884 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.038 0.0884 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.038 0.0884 0.165
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.0159 0.0247
Brugia malayi Matrixin family protein 0.0064 0.0077 0.0077
Brugia malayi Hemopexin family protein 0.0037 0.001 0.001
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.038 0.0884 0.0884
Brugia malayi ADAM-TS Spacer 1 family protein 0.0109 0.0193 0.0193
Schistosoma mansoni choline o-acyltransferase 0.038 0.0884 1
Loa Loa (eye worm) choline O-acetyltransferase 0.038 0.0884 0.0882
Schistosoma mansoni choline o-acyltransferase 0.038 0.0884 1
Onchocerca volvulus Matrilysin homolog 0.0058 0.0063 0.069
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.2073 0.5201 1
Loa Loa (eye worm) matrixin family protein 0.0058 0.0063 0.0061
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.038 0.0884 0.165
Brugia malayi Choline O-acetyltransferase 0.038 0.0884 0.0884
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.038 0.0884 0.0882
Loa Loa (eye worm) hypothetical protein 0.0109 0.0193 0.0191
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.0063 0.069
Loa Loa (eye worm) hypothetical protein 0.3954 1 1
Brugia malayi Choline O-acetyltransferase 0.038 0.0884 0.0884
Trypanosoma brucei hypothetical protein, conserved 0.038 0.0884 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.038 0.0884 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2073 0.5201 1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0046 0.0031 0.0244
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.038 0.0884 0.5
Loa Loa (eye worm) matrixin family protein 0.0064 0.0077 0.0074
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.2073 0.5201 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.2073 0.5201 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.038 0.0884 0.0882
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2073 0.5201 1
Echinococcus multilocularis choline O acetyltransferase 0.038 0.0884 0.165
Echinococcus granulosus choline O acetyltransferase 0.038 0.0884 0.165
Onchocerca volvulus 0.038 0.0884 1
Onchocerca volvulus 0.0037 0.001 0.0081
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.038 0.0884 0.0884
Onchocerca volvulus 0.038 0.0884 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0001 uM Inhibition of MMP13 ChEMBL. 21982494
IC50 (binding) = 0.8 uM Inhibition of aggrecanase-1 ChEMBL. 21982494
permeability (ADMET) = 0.8 10'-6 cm/s Permeability across human Caco2 cells ChEMBL. 21982494

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.