Detailed information for compound 71401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.641 | Formula: C31H37N3O7
  • H donors: 3 H acceptors: 6 LogP: 3.67 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)[C@@H](NC(=O)C1(CCCCC1)CC(C(=O)O)CCN1C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)OC
  • InChi: 1S/C31H37N3O7/c1-32-26(35)25(18-20-10-12-22(41-2)13-11-20)33-30(40)31(15-6-3-7-16-31)19-21(29(38)39)14-17-34-27(36)23-8-4-5-9-24(23)28(34)37/h4-5,8-13,21,25H,3,6-7,14-19H2,1-2H3,(H,32,35)(H,33,40)(H,38,39)/t21?,25-/m0/s1
  • InChiKey: FQVQDEYRKOZWHR-QBGQUKIHSA-N  

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
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1647 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0582 0.3276 0.5
Brugia malayi hypothetical protein 0.0582 0.3276 0.447
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1647 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1647 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0854 0.4992 0.6721
Mycobacterium ulcerans thymidylate synthase 0.1224 0.7329 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1647 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1224 0.7329 1
Echinococcus multilocularis thymidylate synthase 0.1224 0.7329 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1224 0.7329 1
Echinococcus granulosus dihydrofolate reductase 0.0854 0.4992 0.6721
Brugia malayi thymidylate synthase 0.1224 0.7329 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1224 0.7329 1
Brugia malayi dihydrofolate reductase family protein 0.0854 0.4992 0.6812
Loa Loa (eye worm) dihydrofolate reductase 0.0854 0.4992 0.6812
Loa Loa (eye worm) thymidylate synthase 0.1224 0.7329 1
Brugia malayi Dihydrofolate reductase 0.0854 0.4992 0.6812
Onchocerca volvulus 0.1224 0.7329 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0854 0.4992 0.4235
Chlamydia trachomatis dihydrofolate reductase 0.0854 0.4992 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1647 1 1
Echinococcus granulosus thymidylate synthase 0.1224 0.7329 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.2 uM Inhibitory activity against Matrix Metallo Proteinase-1(MMP-1) ChEMBL. No reference
IC50 (binding) = 3.2 uM Inhibitory activity against Matrix Metallo Proteinase-1(MMP-1) 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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