Detailed information for compound 201288

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.555 | Formula: C23H35N5O4
  • H donors: 5 H acceptors: 4 LogP: 1.46 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NCCN(C)C)Cc1c[nH]c2c1cccc2)CC(C)C
  • InChi: 1S/C23H35N5O4/c1-15(2)11-16(13-21(29)27-32)22(30)26-20(23(31)24-9-10-28(3)4)12-17-14-25-19-8-6-5-7-18(17)19/h5-8,14-16,20,25,32H,9-13H2,1-4H3,(H,24,31)(H,26,30)(H,27,29)/t16-,20+/m1/s1
  • InChiKey: ZSIVINXRWAOYGT-UZLBHIALSA-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 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
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
Toxoplasma gondii kringle domain-containing protein 0.0246 1 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0246 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 1 1
Brugia malayi Kringle domain containing protein 0.0246 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0246 1 1
Onchocerca volvulus 0.0246 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0246 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0246 1 0.5
Loa Loa (eye worm) matrixin family protein 0.0064 0.0281 0.0281
Leishmania major hypothetical protein, conserved 0.0246 1 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0246 1 1
Schistosoma mansoni hypothetical protein 0.0246 1 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0246 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Biliary excretion (ADMET) = 18.9 % Biliary excretion of the compound was determined when administered intravenously at a dose of 5 mg/kg in rats ChEMBL. No reference
Ki (binding) = 12 nM Evaluated for inhibitory activity against Human fidroblast collagenase (HFC) ChEMBL. No reference
Ki (binding) = 12 nM Evaluated for inhibitory activity against Human fidroblast collagenase (HFC) ChEMBL. No reference
T1/2 (ADMET) = 21 min Plasma half-life of the compound was determined 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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