Detailed information for compound 1923381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 272.296 | Formula: C16H16O4
  • H donors: 0 H acceptors: 2 LogP: 2.5 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)C1=C(C(=O)C2=O)C(C(O1)C)(C)C
  • InChi: 1S/C16H16O4/c1-8-16(2,3)12-14(18)13(17)10-6-5-9(19-4)7-11(10)15(12)20-8/h5-8H,1-4H3
  • InChiKey: BSUZENAGLOUIDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi calpain 7 0.0015 0.0393 0.0393
Echinococcus granulosus calpain A 0.0041 0.2708 0.2409
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0015 0.0393 0.1462
Onchocerca volvulus 0.0024 0.1244 0.5
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0015 0.0393 0.0393
Giardia lamblia Cathepsin B precursor 0.0041 0.2688 0.5
Trypanosoma brucei antigen, putative 0.0015 0.0393 0.1462
Echinococcus multilocularis calpain family protein 1, d 0.0029 0.1637 0.1295
Loa Loa (eye worm) hypothetical protein 0.0029 0.1637 0.1637
Echinococcus multilocularis calpain A 0.0041 0.2708 0.2409
Trypanosoma brucei calpain-like protein, putative 0.0015 0.0393 0.1462
Trypanosoma brucei calpain-like protein, putative 0.0015 0.0393 0.1462
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0015 0.0393 0.0393
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0041 0.2708 0.2409
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0041 0.2688 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0015 0.0393 0.0393
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0015 0.0393 0.0393
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0041 0.2708 0.2409
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0015 0.0393 0.1462
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0015 0.0393 0.1462
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0124 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0039 0.2551 0.2246
Loa Loa (eye worm) hypothetical protein 0.0035 0.2158 0.2158
Brugia malayi calpain family protein 1 0.0039 0.2551 0.2551
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0015 0.0393 0.1462
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0041 0.2688 0.2389
Trypanosoma brucei calpain-like protein, putative 0.0015 0.0393 0.1462
Echinococcus granulosus cathepsin b 0.0124 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0041 0.2688 0.2688
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0124 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0015 0.0393 0.0393
Echinococcus multilocularis cathepsin b 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Loa Loa (eye worm) calpain family protein 1 0.0039 0.2551 0.2551
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0015 0.0393 0.0393
Plasmodium vivax calpain, putative 0.0015 0.0393 0.5
Entamoeba histolytica protein kinase, putative 0.001 0 0.5
Toxoplasma gondii cathepsin B 0.0041 0.2688 0.5
Loa Loa (eye worm) cathepsin B 0.0041 0.2688 0.2688
Trypanosoma brucei calpain-like protein, putative 0.0015 0.0393 0.1462
Giardia lamblia Cathepsin B precursor 0.0041 0.2688 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0041 0.2708 0.2409
Entamoeba histolytica calpain large subunit domain III containing protein 0.001 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0124 1 1
Brugia malayi calpain family protein 1 0.0039 0.2551 0.2551
Loa Loa (eye worm) hypothetical protein 0.0024 0.1244 0.1244
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0041 0.2708 0.2409
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0015 0.0393 0.0393
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0124 1 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0041 0.2688 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.2551 0.2551
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0015 0.0393 0.0393
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0041 0.2688 0.5
Echinococcus multilocularis cathepsin b 0.0124 1 1
Loa Loa (eye worm) calpain 0.0015 0.0393 0.0393
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0124 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0015 0.0393 0.0393
Giardia lamblia Cathepsin B precursor 0.0041 0.2688 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0015 0.0393 0.1462
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0015 0.0393 0.0393
Echinococcus granulosus cathepsin b 0.0124 1 1
Loa Loa (eye worm) calpain family protein 1 0.0029 0.1637 0.1637

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.8 umol/L Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 25677663
IC50 (functional) = 41 umol/L Cytotoxicity against human A549 cells after 72 hrs by MTT assay in presence of NQO1 inhibitor dicoumarol ChEMBL. 25677663
Kcat/Km (binding) = 3.1 10'6/M/s Activity of human recombinant NQO1 assessed as ratio of kcat to Km preincubated for 3 mins before NADPH addition at 0.1 to 5 umol/L by NADPH recycling assay ChEMBL. 25677663

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25677663

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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