Detailed information for compound 302767

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.502 | Formula: C16H23N3O3S2
  • H donors: 3 H acceptors: 3 LogP: 1.23 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSC[C@@H](C(=O)N[C@H](C(=O)NC)Cc1ccccc1)NC(=O)CS
  • InChi: 1S/C16H23N3O3S2/c1-17-15(21)12(8-11-6-4-3-5-7-11)19-16(22)13(10-24-2)18-14(20)9-23/h3-7,12-13,23H,8-10H2,1-2H3,(H,17,21)(H,18,20)(H,19,22)/t12-,13-/m0/s1
  • InChiKey: OKCSKGPZIGXKHC-STQMWFEESA-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 Matrix metalloproteinase 8 Starlite/ChEMBL No references
Rattus norvegicus Tissue inhibitor of metalloproteinases-3 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
Onchocerca volvulus BCL7-like protein homolog Matrix metalloproteinase 8   466 aa 494 aa 30.4 %
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 %
Leishmania mexicana hypothetical protein, conserved Tissue inhibitor of metalloproteinases-3   211 aa 212 aa 20.3 %
Drosophila melanogaster Matrix metalloproteinase 1 Matrix metalloproteinase 8   466 aa 449 aa 37.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0319 0.0121 0.5
Brugia malayi aryl-acylamidase 0.0319 0.0121 1
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0319 0.0121 0.5
Leishmania major hypothetical protein, conserved 0.0319 0.0121 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0319 0.0121 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0319 0.0121 0.5
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0319 0.0121 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0319 0.0121 0.5
Mycobacterium ulcerans lipase/esterase LipN 0.0319 0.0121 0.5
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.0091 0 0.5
Trichomonas vaginalis Esterase, putative 0.0319 0.0121 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.0319 0.0121 0.5
Mycobacterium leprae Possible lipase LipU 0.0319 0.0121 0.5
Mycobacterium ulcerans esterase LipO 0.0319 0.0121 0.5
Mycobacterium ulcerans lipase LipI 0.0319 0.0121 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0319 0.0121 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0319 0.0121 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0319 0.0121 0.5
Echinococcus multilocularis hormone sensitive lipase 1.8836 1 1
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0319 0.0121 0.5
Plasmodium vivax transporter, putative 0.0091 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8836 1 1
Trichomonas vaginalis Esterase, putative 0.0319 0.0121 0.5
Mycobacterium ulcerans lipase LipU 0.0319 0.0121 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.0319 0.0121 0.5
Mycobacterium ulcerans esterase LipC 0.0319 0.0121 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0319 0.0121 1
Mycobacterium ulcerans lipase LipH 0.0319 0.0121 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0319 0.0121 0.5
Loa Loa (eye worm) ammd protein 0.0319 0.0121 0.0118
Mycobacterium ulcerans membrane-bound esterase LipM 0.0319 0.0121 0.5
Leishmania major ecotin, putative 0.0319 0.0121 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0319 0.0121 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0159 0.0036 0.0015
Onchocerca volvulus 0.0319 0.0121 1
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0319 0.0121 0.5
Trichomonas vaginalis Esterase, putative 0.0319 0.0121 0.5
Loa Loa (eye worm) hypothetical protein 1.8836 1 1
Mycobacterium tuberculosis Probable esterase LipC 0.0319 0.0121 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8836 1 1
Mycobacterium tuberculosis Probable esterase LipO 0.0319 0.0121 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.8836 1 1
Plasmodium vivax hypothetical protein, conserved 0.0091 0 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.0319 0.0121 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0319 0.0121 0.5
Mycobacterium ulcerans esterase/lipase 0.0319 0.0121 0.5
Loa Loa (eye worm) aryl-acylamidase 0.0319 0.0121 0.0118
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0319 0.0121 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0319 0.0121 0.5
Loa Loa (eye worm) matrixin family protein 0.0106 0.0008 0.0005
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0319 0.0121 0.5
Mycobacterium ulcerans esterase LipW 0.0319 0.0121 0.5
Mycobacterium ulcerans hypothetical protein 0.0319 0.0121 0.5
Mycobacterium ulcerans lipase LipU 0.0319 0.0121 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.006 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) = 0.006 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) = 0.013 uM Compound was tested for its inhibitory activity against Matrix Matrix metalloproteinase-9 in adjuvant arthritic rat model of rheumatoid arthritis ChEMBL. No reference
IC50 (binding) = 0.013 uM Compound was tested for its inhibitory activity against Matrix Matrix metalloproteinase-9 in adjuvant arthritic rat model of rheumatoid arthritis ChEMBL. No reference
IC50 (binding) = 0.65 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) = 0.65 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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