Detailed information for compound 303698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.526 | Formula: C20H28N4O3S
  • H donors: 4 H acceptors: 3 LogP: 2.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC(=O)N[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C
  • InChi: 1S/C20H28N4O3S/c1-12(2)8-16(23-18(25)11-28)20(27)24-17(19(26)21-3)9-13-10-22-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,22,28H,8-9,11H2,1-3H3,(H,21,26)(H,23,25)(H,24,27)/t16-,17-/m0/s1
  • InChiKey: QNARFGGMEFFQAS-IRXDYDNUSA-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
Rattus norvegicus Matrix metalloproteinase 9 Starlite/ChEMBL No references
Rattus norvegicus Tissue inhibitor of metalloproteinases-3 Starlite/ChEMBL No references
Rattus norvegicus Matrix metalloproteinase 8 Starlite/ChEMBL No 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 metalloproteinase 8   466 aa 484 aa 31.4 %
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Matrix metalloproteinase 8   466 aa 484 aa 31.4 %
Drosophila melanogaster Matrix metalloproteinase 1 Matrix metalloproteinase 8   466 aa 449 aa 37.2 %
Leishmania mexicana hypothetical protein, conserved Tissue inhibitor of metalloproteinases-3   211 aa 212 aa 20.3 %
Onchocerca volvulus BCL7-like protein homolog Matrix metalloproteinase 8   466 aa 494 aa 30.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni kinase 0.0056 0.1232 0.2107
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.5847 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0379 0.0647
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.0091 0.4219 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0053 0.0998 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0097 0.4721 0.8011
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.5847 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Loa Loa (eye worm) matrixin family protein 0.0106 0.5465 0.9326
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0379 0.0334
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0111 0.5847 1
Toxoplasma gondii hypothetical protein 0.0091 0.4219 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0379 0.0647
Brugia malayi Matrixin family protein 0.0106 0.5465 0.9161
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Plasmodium vivax hypothetical protein, conserved 0.0091 0.4219 0.5
Schistosoma mansoni jumonji domain containing protein 0.0089 0.3999 0.684
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0379 0.034
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0112 0.5949 0.5789
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0111 0.5847 0.5683
Echinococcus multilocularis conserved hypothetical protein 0.0131 0.7594 0.75
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0.5847 0.5
Giardia lamblia Kinase, PLK 0.0111 0.5847 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0379 0.0647
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0053 0.0998 0.5
Loa Loa (eye worm) matrixin family protein 0.0097 0.4721 0.8011
Onchocerca volvulus Serine\/threonine kinase homolog 0.0111 0.5847 1
Brugia malayi Hemopexin family protein 0.0062 0.1742 0.27
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0112 0.5949 0.5789
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0053 0.0998 0.1408
Onchocerca volvulus 0.0062 0.1742 0.2749
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0111 0.5847 0.5683
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0493 0.0119
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Trypanosoma brucei polo-like protein kinase 0.0111 0.5847 0.5
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0493 0.0119
Schistosoma mansoni hypothetical protein 0.0062 0.1742 0.298
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0159 1 1
Plasmodium vivax transporter, putative 0.0091 0.4219 0.5
Onchocerca volvulus Matrilysin homolog 0.0097 0.4721 0.8011
Loa Loa (eye worm) hypothetical protein 0.0053 0.0998 0.1434
Mycobacterium ulcerans hydrolase 0.0053 0.0998 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0111 0.5847 0.9823
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.5847 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0111 0.5847 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.2443 0.3987
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0044 0.0186 0.0318
Brugia malayi jmjC domain containing protein 0.0112 0.5949 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1428 0.2194

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.03 uM Compound was tested for its inhibitory activity against Matrix metalloproteinase-9(MMP-9) in adjuvant arthritic rat model of rheumatoid arthritis ChEMBL. No reference
IC50 (binding) = 0.03 uM Compound was tested for its inhibitory activity against Matrix metalloproteinase-9(MMP-9) in adjuvant arthritic rat model of rheumatoid arthritis ChEMBL. No reference
IC50 (binding) = 0.08 uM Compound was tested for its inhibitory activity against Matrix metalloproteinase-8(MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis ChEMBL. No reference
IC50 (binding) = 0.08 uM Compound was tested for its inhibitory activity against Matrix metalloproteinase-8(MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis ChEMBL. No reference
IC50 (binding) = 0.43 uM Compound was tested for its inhibitory activity against Matrix metalloproteinase-3(MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis ChEMBL. No reference
IC50 (binding) = 0.43 uM Compound was tested for its inhibitory activity against Matrix metalloproteinase-3(MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis ChEMBL. No reference

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

No literature references available for this target.

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