Detailed information for compound 1632497

Basic information

Technical information
  • TDR Targets ID: 1632497
  • Name: methyl 2-[(4,7-dimethyl-3-oxo-1,2-dihydroinde n-2-yl)methyl]benzoate
  • MW: 308.371 | Formula: C20H20O3
  • H donors: 0 H acceptors: 2 LogP: 4.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccccc1CC1Cc2c(C1=O)c(C)ccc2C
  • InChi: 1S/C20H20O3/c1-12-8-9-13(2)18-17(12)11-15(19(18)21)10-14-6-4-5-7-16(14)20(22)23-3/h4-9,15H,10-11H2,1-3H3
  • InChiKey: UFCRTEPYKAXNSP-UHFFFAOYSA-N  

Network

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Synonyms

  • methyl 2-[(4,7-dimethyl-1-oxo-indan-2-yl)methyl]benzoate
  • 2-[(4,7-dimethyl-1-oxo-2-indanyl)methyl]benzoic acid methyl ester
  • 2-[(1-keto-4,7-dimethyl-indan-2-yl)methyl]benzoic acid methyl ester
  • NCI60_027828
  • AIDS-147767
  • AIDS147767
  • Methyl 2-((4,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)benzoate
  • NSC677817

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 Immunoglobulin I-set domain containing protein 0.0273 0.0089 0.0022
Schistosoma mansoni hypothetical protein 0.0532 0.0694 0.6458
Loa Loa (eye worm) hypothetical protein 0.0532 0.0694 0.0694
Echinococcus granulosus metabotropic glutamate receptor 5 0.0735 0.1168 0.1651
Schistosoma mansoni metabotropic glutamate receptor 0.0291 0.0131 0.0651
Brugia malayi Metabotropic glutamate receptor precursor. 0.0597 0.0846 0.0783
Echinococcus granulosus metabotropic glutamate receptor 2 0.05 0.0619 0.0828
Schistosoma mansoni metabotropic glutamate receptor 0.05 0.0619 0.5692
Loa Loa (eye worm) hypothetical protein 0.3043 0.6553 0.6556
Loa Loa (eye worm) hypothetical protein 0.0264 0.0068 0.0068
Echinococcus multilocularis MAM 0.0532 0.0694 0.0939
Onchocerca volvulus 0.0598 0.0848 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.0068 0.0068
Echinococcus multilocularis tyrosine protein kinase 0.3118 0.6729 1
Loa Loa (eye worm) TK protein kinase 0.3118 0.6729 0.6732
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0735 0.1168 0.1651
Loa Loa (eye worm) hypothetical protein 0.3911 0.8579 0.8582
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0273 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0532 0.0694 0.0694
Loa Loa (eye worm) glutamate receptor 0.0597 0.0846 0.0846
Loa Loa (eye worm) hypothetical protein 0.0735 0.1168 0.1168
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0541 0.0715 0.0651
Echinococcus granulosus MAM 0.0532 0.0694 0.0939
Schistosoma mansoni hypothetical protein 0.0532 0.0694 0.6458
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0679 0.1037 1
Brugia malayi Protein kinase domain containing protein 0.3118 0.6729 0.6707
Loa Loa (eye worm) hypothetical protein 0.0532 0.0694 0.0694
Brugia malayi metabotropic glutamate receptor type 2 0.0291 0.0131 0.0063
Brugia malayi hypothetical protein 0.0532 0.0694 0.063
Echinococcus granulosus tyrosine protein kinase 0.3118 0.6729 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.05 0.0619 0.0828
Loa Loa (eye worm) hypothetical protein 0.0264 0.0068 0.0068
Loa Loa (eye worm) TK/ALK protein kinase 0.4518 0.9997 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.812 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.765 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.749 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.65 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.632 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.588 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.548 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.471 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.344 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.297 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.291 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) 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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