Detailed information for compound 1587692

Basic information

Technical information
  • TDR Targets ID: 1587692
  • Name: methyl 2-[(Z)-(5,7-dimethyl-3-oxo-1H-inden-2- ylidene)methyl]-5-methylbenzoate
  • MW: 320.382 | Formula: C21H20O3
  • H donors: 0 H acceptors: 2 LogP: 4.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(C)ccc1/C=C\1/Cc2c(C1=O)cc(cc2C)C
  • InChi: 1S/C21H20O3/c1-12-5-6-15(18(8-12)21(23)24-4)10-16-11-17-14(3)7-13(2)9-19(17)20(16)22/h5-10H,11H2,1-4H3/b16-10-
  • InChiKey: GZXJWIVWNUYCDG-YBEGLDIGSA-N  

Network

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Synonyms

  • methyl 2-[(Z)-(4,6-dimethyl-1-oxo-indan-2-ylidene)methyl]-5-methyl-benzoate
  • 2-[(Z)-(4,6-dimethyl-1-oxo-2-indanylidene)methyl]-5-methylbenzoic acid methyl ester
  • 2-[(Z)-(1-keto-4,6-dimethyl-indan-2-ylidene)methyl]-5-methyl-benzoic acid methyl ester
  • methyl 2-[(Z)-(5,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methyl-benzoate

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
Loa Loa (eye worm) hypothetical protein 0.0239 1 1
Mycobacterium tuberculosis Probable reductase 0.0105 0.3046 0.8342
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0239 1 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0084 0.195 0.195
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.3651 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.3651 1
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0084 0.195 0.195
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.3651 1
Plasmodium falciparum glutathione reductase 0.0046 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0239 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.3046 0.8342
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0084 0.195 0.195
Schistosoma mansoni pyruvate dehydrogenase 0.0226 0.9311 0.8564
Plasmodium vivax glutathione reductase, putative 0.0046 0 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0239 1 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0239 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.3046 0.8342
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0239 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.3046 0.8342
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.3046 0.8342
Plasmodium falciparum thioredoxin reductase 0.0046 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0226 0.9311 0.8564
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0239 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0239 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0097 0.2638 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.3651 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.3046 0.8342
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0084 0.195 0.739

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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