Detailed information for compound 52834

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.515 | Formula: C22H25N3O7S
  • H donors: 2 H acceptors: 6 LogP: 1.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C(CN1C(=O)NC(C1=O)(C)C)COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)O
  • InChi: 1S/C22H25N3O7S/c1-22(2)20(27)24(21(28)23-22)12-17(25(29)14-26)13-32-18-8-4-15(5-9-18)16-6-10-19(11-7-16)33(3,30)31/h4-11,14,17,29H,12-13H2,1-3H3,(H,23,28)
  • InChiKey: TUACOILKNZYSRO-UHFFFAOYSA-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 matrix metallopeptidase 1 (interstitial 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
Species Potential target Known druggable target Length Alignment span Identity
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
Mycobacterium ulcerans thymidylate synthase 0.1765 0.6583 1
Echinococcus granulosus laminin 0.042 0.0195 0.0186
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0695 0.1501 0.2193
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.042 0.0195 0.0186
Brugia malayi hypothetical protein 0.084 0.2189 0.3121
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2484 1 1
Chlamydia trachomatis dihydrofolate reductase 0.072 0.1619 0.5
Mycobacterium tuberculosis Hypothetical protein 0.084 0.2189 0.1148
Loa Loa (eye worm) dihydrofolate reductase 0.072 0.1619 0.223
Echinococcus multilocularis Tolloid protein 1 0.042 0.0195 0.0186
Echinococcus granulosus dihydrofolate reductase 0.072 0.1619 0.2374
Echinococcus granulosus thymidylate synthase 0.1765 0.6583 1
Trichomonas vaginalis conserved hypothetical protein 0.084 0.2189 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.042 0.0195 0.0195
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1765 0.6583 1
Brugia malayi dihydrofolate reductase family protein 0.072 0.1619 0.223
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2484 1 1
Loa Loa (eye worm) thymidylate synthase 0.1765 0.6583 1
Schistosoma mansoni dihydrofolate reductase 0.072 0.1619 0.2374
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2484 1 0.5
Brugia malayi Trypsin family protein 0.0695 0.1501 0.2045
Loa Loa (eye worm) hypothetical protein 0.0695 0.1501 0.2045
Echinococcus multilocularis laminin 0.042 0.0195 0.0186
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2484 1 0.5
Schistosoma mansoni egf-like domain protein 0.042 0.0195 0.0186
Echinococcus granulosus Tolloid protein 1 0.042 0.0195 0.0186
Echinococcus multilocularis fibrillin 1 0.042 0.0195 0.0186
Onchocerca volvulus 0.0695 0.1501 0.2045
Brugia malayi thymidylate synthase 0.1765 0.6583 1
Echinococcus multilocularis thymidylate synthase 0.1765 0.6583 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0695 0.1501 0.2193
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1765 0.6583 1
Echinococcus multilocularis dihydrofolate reductase 0.072 0.1619 0.2374
Onchocerca volvulus 0.1765 0.6583 1
Onchocerca volvulus 0.0529 0.0712 0.081
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1765 0.6583 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2484 1 0.5
Brugia malayi Dihydrofolate reductase 0.072 0.1619 0.223
Loa Loa (eye worm) hypothetical protein 0.0695 0.1501 0.2045
Toxoplasma gondii calcium binding egf domain-containing protein 0.042 0.0195 0.0195

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 48 nM In vitro inhibition of human Matrix metalloproteinase-2. ChEMBL. 11412980
IC50 (binding) = 48 nM In vitro inhibition of human Matrix metalloproteinase-2. ChEMBL. 11412980
IC50 (binding) = 4900 nM In vitro inhibition of human Matrix metalloproteinase-1. ChEMBL. 11412980
IC50 (binding) = 4900 nM In vitro inhibition of human Matrix metalloproteinase-1. ChEMBL. 11412980
T1/2 (ADMET) = 5 hr Half-life was determined in monkey after 3 mg/kg of i.v. dose ChEMBL. 11412980

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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