Detailed information for compound 1624572

Basic information

Technical information
  • TDR Targets ID: 1624572
  • Name: methyl 4-oxo-4-(2,2'-spirobi[1,3-dihydroinden e]-5-yl)butanoate
  • MW: 334.408 | Formula: C22H22O3
  • H donors: 0 H acceptors: 2 LogP: 3.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCC(=O)c1ccc2c(c1)CC1(C2)Cc2c(C1)cccc2
  • InChi: 1S/C22H22O3/c1-25-21(24)9-8-20(23)15-6-7-18-13-22(14-19(18)10-15)11-16-4-2-3-5-17(16)12-22/h2-7,10H,8-9,11-14H2,1H3
  • InChiKey: YBVFROAFJDNDDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 4-oxo-4-(2,2'-spirobi[indane]-5-yl)butanoate
  • 4-oxo-4-(2,2'-spirobi[indane]-5-yl)butanoic acid methyl ester
  • 4-keto-4-(2,2'-spirobi[indane]-5-yl)butyric acid methyl ester
  • NSC670419
  • NCI60_024801
  • 2,2'-Spirobi[2H-indene]-5-butanoic acid, 1,1',3,3'-tetrahydro-.gamma.-oxo-, methyl ester
  • AIDS-145569
  • AIDS145569

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) RNA binding protein 0.0066 0.3111 0.8381
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.059 0.2038
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.6847 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.2397 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.2397 0.2985
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.0128 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.7731 1
Loa Loa (eye worm) TAR-binding protein 0.0066 0.3111 0.8381
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0019 0.0128 0.5
Brugia malayi RNA binding protein 0.0066 0.3111 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.3111 0.8381
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0019 0.0128 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3111 0.3022
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0128 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3111 0.3022
Plasmodium falciparum glutathione reductase 0.0055 0.2397 1
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.3111 1
Plasmodium falciparum thioredoxin reductase 0.0055 0.2397 1
Schistosoma mansoni sodium/calcium exchanger 0.0074 0.3598 0.3515
Leishmania major trypanothione reductase 0.0055 0.2397 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.0128 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3111 0.3022
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.6847 0.8837
Loa Loa (eye worm) glutathione reductase 0.0055 0.2397 0.6009
Brugia malayi Sodium/calcium exchanger protein 0.003 0.0794 0.2552
Echinococcus granulosus tar DNA binding protein 0.0066 0.3111 0.8597
Trichomonas vaginalis glutathione reductase, putative 0.0019 0.0128 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.2397 0.6009
Loa Loa (eye worm) hypothetical protein 0.003 0.0794 0.0677
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.7731 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.6847 0.8837
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.7731 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0019 0.0128 0.5
Brugia malayi Thioredoxin reductase 0.0055 0.2397 0.7706
Treponema pallidum NADH oxidase 0.0019 0.0128 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.059 0.2038
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.2397 1
Echinococcus multilocularis sodium calcium exchanger 0.0074 0.3598 1
Trypanosoma brucei trypanothione reductase 0.0055 0.2397 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.059 0.2038
Toxoplasma gondii thioredoxin reductase 0.0055 0.2397 1
Mycobacterium tuberculosis Probable reductase 0.0126 0.6847 0.8837
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.059 0.2038
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.059 0.2038
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0128 0.0411
Loa Loa (eye worm) solute carrier family 8 0.0074 0.3598 1
Brugia malayi TAR-binding protein 0.0066 0.3111 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.059 0.2038
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.059 0.2038
Trichomonas vaginalis mercuric reductase, putative 0.0019 0.0128 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.2397 0.654
Plasmodium vivax glutathione reductase, putative 0.0055 0.2397 1
Echinococcus granulosus sodium calcium exchanger 0.0074 0.3598 1
Leishmania major hypothetical protein, conserved 0.0026 0.059 0.2038
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3111 0.3022
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.6847 0.8837
Brugia malayi hypothetical protein 0.0026 0.059 0.1898
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.6847 0.8837
Giardia lamblia NADH oxidase lateral transfer candidate 0.0019 0.0128 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.7731 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3111 0.3022
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.2397 0.654
Echinococcus multilocularis tar DNA binding protein 0.0066 0.3111 0.8597
Brugia malayi glutathione reductase 0.0055 0.2397 0.7706

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.79 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) -4.504 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) -4.397 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) -4.368 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) -4.309 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) -4.25 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) -4.094 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) -4.083 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 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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