Detailed information for compound 267586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 244.286 | Formula: C15H16O3
  • H donors: 1 H acceptors: 3 LogP: 3.45 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCC1=C(O)C(=O)c2c(C1=O)cccc2)C
  • InChi: 1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6,9,18H,7-8H2,1-2H3
  • InChiKey: CBIBTBSDPZSTOE-UHFFFAOYSA-N  

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
Trypanosoma cruzi phosphomannose isomerase, putative 0.0095 1 0.5
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0095 1 1
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0095 1 0.5
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0095 1 0.5
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0095 1 1
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0095 1 1
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho 0.0052 0.104 0.5
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0095 1 1
Toxoplasma gondii phosphomannose isomerase type I protein 0.0095 1 0.5
Entamoeba histolytica phosphomannose isomerase, putative 0.0095 1 0.5
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO 0.0052 0.104 0.5
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0095 1 0.5
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0095 1 0.5
Schistosoma mansoni mannose-6-phosphate isomerase 0.0095 1 1
Echinococcus granulosus mannose 6 phosphate isomerase 0.0095 1 1
Trypanosoma brucei phosphomannose isomerase 0.0095 1 0.5
Leishmania major phosphomannose isomerase 0.0095 1 0.5
Trypanosoma cruzi phosphomannose isomerase, putative 0.0095 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimalarial activity against Plasmodium berghei; Active ChEMBL. 6993681
Activity (functional) 0 Antimalarial activity against Plasmodium berghei; Active ChEMBL. 6993681
IC50 (ADMET) > 20.46 uM Cytotoxicity against human PBMC cells after 72 hrs by Alamar Blue assay ChEMBL. 21115213
IC50 (functional) > 20.46 uM Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 21115213
IC50 (functional) > 20.46 uM Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay ChEMBL. 21115213
IC50 (functional) > 20.46 uM Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay ChEMBL. 21115213
IC50 (functional) = 20.46 uM Cytotoxicity against human SF295 cells after 72 hrs by MTT assay ChEMBL. 21115213
IC50 (ADMET) = 62.13 uM Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay ChEMBL. 17249647
IC50 (ADMET) = 62.13 uM Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay ChEMBL. 17249647
IC50 (ADMET) > 102.34 uM Cytotoxicity against human PBMC after 72 hrs by Alamar blue assay ChEMBL. 21820768
logP (ADMET) = 3.87 Partition coefficient (logP) ChEMBL. 6993681
LogP = 4.1 Partition coefficient, log P of the compound ChEMBL. 17249647
MIC (functional) = 205 uM Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ATCC 35338 harboring His-526-Tri mutation in rpoB gene after 9 days by resazurin reduction assay ChEMBL. 21820768
MIC (functional) = 205 uM Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis ATCC 35822 harboring Ser-315-Tri mutation in katG gene after 9 days by resazurin reduction assay ChEMBL. 21820768

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

2 literature references were collected for this gene.

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