Detailed information for compound 521189

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.407 | Formula: C19H17NO5S
  • H donors: 1 H acceptors: 4 LogP: 2.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cn1cccc(c1=O)O
  • InChi: 1S/C19H17NO5S/c1-25-16-8-4-14(5-9-16)15-6-10-17(11-7-15)26(23,24)13-20-12-2-3-18(21)19(20)22/h2-12,21H,13H2,1H3
  • InChiKey: SMWUMKAFRZUPSV-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1224 0.4893 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.2395 1 1
Echinococcus granulosus dihydrofolate reductase 0.2395 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1224 0.4893 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2395 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1224 0.4893 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0213 0.0488 0.0488
Onchocerca volvulus 0.0213 0.0488 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2395 1 1
Echinococcus multilocularis thymidylate synthase 0.0213 0.0488 0.0269
Chlamydia trachomatis dihydrofolate reductase 0.2395 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0102 0 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1224 0.4893 0.5
Brugia malayi Dihydrofolate reductase 0.2395 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2395 1 1
Echinococcus granulosus thymidylate synthase 0.0213 0.0488 0.0269
Brugia malayi thymidylate synthase 0.0213 0.0488 0.0488
Schistosoma mansoni dihydrofolate reductase 0.2395 1 1
Loa Loa (eye worm) thymidylate synthase 0.0213 0.0488 0.0487
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1224 0.4893 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1224 0.4893 1
Brugia malayi Matrixin family protein 0.0102 0.0001 0.0001
Echinococcus multilocularis dihydrofolate reductase 0.2395 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 nM Inhibition of MMP2 (unknown origin) ChEMBL. 17980583
IC50 (binding) > 1000 nM Inhibition of MMP9 (unknown origin) ChEMBL. 17980583
IC50 (binding) > 1000 nM Inhibition of MMP2 (unknown origin) ChEMBL. 17980583
IC50 (binding) > 1000 nM Inhibition of MMP9 (unknown origin) ChEMBL. 17980583

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.