Detailed information for compound 1522002

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.479 | Formula: C21H21FN4O4S
  • H donors: 2 H acceptors: 5 LogP: 2.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccn2c(c1)nc1c2CCN(C1)S(=O)(=O)N[C@]1(C(=O)O)[C@H]([C@H]1C)c1ccccc1
  • InChi: 1S/C21H21FN4O4S/c1-13-19(14-5-3-2-4-6-14)21(13,20(27)28)24-31(29,30)25-9-8-17-16(12-25)23-18-11-15(22)7-10-26(17)18/h2-7,10-11,13,19,24H,8-9,12H2,1H3,(H,27,28)/t13-,19-,21+/m1/s1
  • InChiKey: HKMCNRZPOCVMKL-DYHNYNMBSA-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 ADAM metallopeptidase with thrombospondin type 1 motif, 5 Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 14 (membrane-inserted) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Brugia malayi Matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
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_129064 All targets in OG5_129064
Echinococcus granulosus matrix metallopeptidase 7 M10 family Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
Onchocerca volvulus Matrilysin homolog Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
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
Echinococcus multilocularis lipoxygenase domain containing protein 0.014 0.0922 0.0522
Schistosoma mansoni loxhd1 0.014 0.0922 0.0522
Onchocerca volvulus 0.0172 0.1337 0.3582
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.1346 0.0964
Echinococcus granulosus geminin 0.0179 0.1436 0.1058
Echinococcus granulosus transient receptor potential cation channel 0.0317 0.323 0.2932
Schistosoma mansoni alpha-glucosidase 0.0148 0.1033 0.0638
Loa Loa (eye worm) hypothetical protein 0.014 0.0922 0.1772
Echinococcus granulosus lipoxygenase domain containing protein 0.014 0.0922 0.0522
Echinococcus granulosus ankyrin repeat protein 0.0311 0.3148 0.2846
Loa Loa (eye worm) hypothetical protein 0.0121 0.0678 0.1302
Onchocerca volvulus 0.014 0.0922 0.2471
Echinococcus multilocularis lipoxygenase domain containing protein 0.014 0.0922 0.0522
Brugia malayi Matrixin family protein 0.0121 0.0678 0.1265
Schistosoma mansoni hypothetical protein 0.014 0.0922 0.0522
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0105 0.0472 0.0732
Schistosoma mansoni rab6-interacting 0.014 0.0922 0.0522
Loa Loa (eye worm) hypothetical protein 0.0468 0.5205 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.014 0.0923 0.0523
Schistosoma mansoni lipoxygenase 0.0836 1 1
Echinococcus multilocularis adam 17 protease 0.0223 0.2005 0.1653
Echinococcus multilocularis Polycystic kidney disease protein 0.014 0.0922 0.0522
Brugia malayi hypothetical protein 0.0101 0.0422 0.0602
Brugia malayi Hemopexin family protein 0.0172 0.1337 0.2974
Onchocerca volvulus Matrilysin homolog 0.0121 0.0678 0.1816
Echinococcus granulosus Polycystic kidney disease protein 0.014 0.0922 0.0522
Brugia malayi Matrixin family protein 0.038 0.4048 1
Echinococcus granulosus lipoxygenase domain containing protein 0.014 0.0922 0.0522
Schistosoma mansoni hypothetical protein 0.0172 0.1337 0.0955
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.014 0.0923 0.0523
Echinococcus multilocularis ankyrin repeat protein 0.0311 0.3148 0.2846
Loa Loa (eye worm) hypothetical protein 0.0235 0.2166 0.4161
Loa Loa (eye worm) hypothetical protein 0.0079 0.0133 0.0255
Loa Loa (eye worm) hypothetical protein 0.0208 0.1811 0.348
Brugia malayi hypothetical protein 0.014 0.0922 0.1899
Echinococcus granulosus lysosomal alpha glucosidase 0.0172 0.1346 0.0964
Onchocerca volvulus 0.01 0.0399 0.1069
Onchocerca volvulus 0.0121 0.0678 0.1816
Brugia malayi ADAM-TS Spacer 1 family protein 0.0235 0.2166 0.5121
Onchocerca volvulus 0.014 0.0922 0.2471
Schistosoma mansoni alpha-glucosidase 0.0148 0.1033 0.0638
Schistosoma mansoni hypothetical protein 0.0367 0.3882 0.3612
Mycobacterium leprae PROBABLE HYDROLASE 0.0147 0.1022 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0311 0.3148 0.2846
Brugia malayi Matrixin family protein 0.0121 0.0678 0.1265
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0147 0.1022 0.5
Echinococcus granulosus adam 17 protease 0.0245 0.2295 0.1955
Onchocerca volvulus Matrilysin homolog 0.0355 0.3733 1
Schistosoma mansoni lipoxygenase 0.0585 0.672 0.6576
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.2005 0.1653
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0208 0.1811 0.145
Loa Loa (eye worm) hypothetical protein 0.014 0.0922 0.1772
Schistosoma mansoni rab6-interacting 0.014 0.0922 0.0522
Plasmodium vivax multidomain scavenger receptor, putative 0.014 0.0922 0.5
Schistosoma mansoni polycystin 1-related 0.014 0.0922 0.0522
Loa Loa (eye worm) hypothetical protein 0.0147 0.1022 0.1963
Plasmodium falciparum LCCL domain-containing protein 0.014 0.0922 0.5
Brugia malayi Matrixin family protein 0.0121 0.0678 0.1265
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0197 0.1663 0.1295
Loa Loa (eye worm) matrixin family protein 0.038 0.4048 0.7778
Onchocerca volvulus Matrix metalloproteinase homolog 0.0268 0.2599 0.6964
Loa Loa (eye worm) hypothetical protein 0.0121 0.0678 0.1302
Trypanosoma brucei RNA helicase, putative 0.0367 0.3882 0.5
Schistosoma mansoni hypothetical protein 0.0179 0.1436 0.1058
Brugia malayi Doublecortin family protein 0.014 0.0922 0.1899
Brugia malayi Matrixin family protein 0.0121 0.0678 0.1265
Echinococcus multilocularis geminin 0.0179 0.1436 0.1058
Loa Loa (eye worm) doublecortin family protein 0.014 0.0922 0.1772
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0197 0.1663 0.1295
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0527 0.597 0.5792
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.1346 0.0964
Mycobacterium ulcerans hydrolase 0.0147 0.1022 0.5
Loa Loa (eye worm) matrixin family protein 0.0268 0.2599 0.4994
Echinococcus multilocularis RUN 0.014 0.0922 0.0522
Brugia malayi hypothetical protein 0.014 0.0922 0.1899
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0147 0.1022 0.2156
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0172 0.1346 0.2586
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0836 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0317 0.323 0.2932
Loa Loa (eye worm) matrix metalloproteinase 0.0121 0.0678 0.1302
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0197 0.1663 0.1295
Schistosoma mansoni hypothetical protein 0.0179 0.1436 0.1058
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0527 0.597 0.5792
Brugia malayi Glycosyl hydrolases family 31 protein 0.0172 0.1346 0.2996
Echinococcus granulosus RUN 0.014 0.0922 0.0522

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.017 uM Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader ChEMBL. 21417219
IC50 (binding) = 2.1 uM Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader ChEMBL. 21417219
IC50 (binding) = 6.3 uM Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader ChEMBL. 21417219
IC50 (binding) > 10 uM Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader ChEMBL. 21417219

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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