Detailed information for compound 352141

Basic information

Technical information
  • TDR Targets ID: 352141
  • Name: 2-(11-oxo-6H-benzo[c][2]benzothiepin-2-yl)pro panoic acid
  • MW: 298.356 | Formula: C17H14O3S
  • H donors: 1 H acceptors: 3 LogP: 3.47 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(c1ccc2c(c1)C(=O)c1ccccc1CS2)C
  • InChi: 1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-14(8-11)16(18)13-5-3-2-4-12(13)9-21-15/h2-8,10H,9H2,1H3,(H,19,20)
  • InChiKey: COFOABYDLYTAJX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(11-keto-6H-benzo[c][2]benzothiepin-2-yl)propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli DNA helicase IV 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
Trypanosoma cruzi ATP-dependent DNA helicase, putative 0.004 0.5 0.5
Mycobacterium tuberculosis Probable ATP-dependent DNA helicase II UvrD1 0.004 0.5 0.5
Chlamydia trachomatis exodeoxyribonuclease V subunit beta 0.004 0.5 0.5
Toxoplasma gondii UvrD/REP helicase domain-containing protein 0.004 0.5 0.5
Trypanosoma cruzi ATP-dependent DNA helicase, putative 0.004 0.5 0.5
Wolbachia endosymbiont of Brugia malayi superfamily I DNA/RNA helicase 0.004 0.5 0.5
Mycobacterium leprae Probable ATP dependent DNA helicase UvrD1 0.004 0.5 0.5
Plasmodium falciparum ATP-dependent DNA helicase UvrD 0.004 0.5 0.5
Plasmodium vivax ATP-dependent DNA helicase UvrD, putative 0.004 0.5 0.5
Mycobacterium ulcerans ATP-dependent DNA helicase 0.004 0.5 0.5
Mycobacterium tuberculosis Probable exonuclease V (beta chain) RecB (exodeoxyribonuclease V beta chain)(exodeoxyribonuclease V polypeptide) (chi-specific e 0.004 0.5 0.5
Treponema pallidum DNA helicase II (uvrD) 0.004 0.5 0.5
Treponema pallidum ATP-dependent nuclease, subunit A 0.004 0.5 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent exoDNAse (exonuclease V) beta subunit, RecB 0.004 0.5 0.5
Mycobacterium ulcerans exodeoxyribonuclease V (beta chain), RecB 0.004 0.5 0.5
Mycobacterium ulcerans ATP-dependent DNA helicase 0.004 0.5 0.5
Mycobacterium tuberculosis Probable ATP-dependent DNA helicase II UvrD2 0.004 0.5 0.5
Mycobacterium tuberculosis Possible ATP-dependent DNA helicase 0.004 0.5 0.5
Treponema pallidum rep helicase, single-stranded DNA-dependent ATPase (rep) 0.004 0.5 0.5
Mycobacterium tuberculosis Probable ATP-dependent DNA helicase 0.004 0.5 0.5
Mycobacterium ulcerans ATP-dependent DNA helicase II UvrD1 0.004 0.5 0.5
Trichomonas vaginalis ATP-dependent DNA helicase rep, putative 0.004 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3 uM Inhibition of ATPase activity of Helicase4 from Escherichia coli in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA) ChEMBL. 16300943
IC50 (functional) = 3 uM Inhibition of ATPase activity of Helicase4 from Escherichia coli in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA) ChEMBL. 16300943
Inhibition (functional) = 93 % Inhibition of helicase activity of Helicase4 from Escherichia coli at 10 uM ChEMBL. 16300943
Inhibition (functional) = 93 % Inhibition of helicase activity of Helicase4 from Escherichia coli at 10 uM ChEMBL. 16300943
Inhibition (functional) = 98 % Inhibition of ATPase activity of Helicase4 from Escherichia coli at 10 uM ChEMBL. 16300943
Inhibition (functional) = 98 % Inhibition of ATPase activity of Helicase4 from Escherichia coli at 10 uM ChEMBL. 16300943

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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