Detailed information for compound 1589708

Basic information

Technical information
  • TDR Targets ID: 1589708
  • Name: methyl 2-[(3-oxo-1,5,6,7-tetrahydro-s-indacen -2-ylidene)methyl]benzoate
  • MW: 318.366 | Formula: C21H18O3
  • H donors: 0 H acceptors: 2 LogP: 4.48 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccccc1/C=C/1\Cc2c(C1=O)cc1c(c2)CCC1
  • InChi: 1S/C21H18O3/c1-24-21(23)18-8-3-2-5-15(18)10-17-11-16-9-13-6-4-7-14(13)12-19(16)20(17)22/h2-3,5,8-10,12H,4,6-7,11H2,1H3/b17-10+
  • InChiKey: BTPLNWCEBSXYRP-LICLKQGHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[(E)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoate
  • 2-[(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid methyl ester
  • 2-[(E)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid methyl ester
  • 2-[(3-keto-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid methyl ester
  • 2-[(E)-(3-keto-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid methyl ester
  • NCI60_024757

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) PLK/PLK1 protein kinase 0.0684 0.2923 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0684 0.2923 0.3926
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0113 0.0369 0.5
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0232 0.0902 0.0889
Echinococcus granulosus roundabout 2 0.0122 0.0408 0.0147
Schistosoma mansoni nephrin 0.011 0.0353 0.0353
Loa Loa (eye worm) cytochrome P450 family protein 0.0183 0.0682 0.1846
Loa Loa (eye worm) cytochrome P450 0.0113 0.0369 0.0706
Leishmania major protein kinase, putative 0.0232 0.0902 0.2087
Brugia malayi Cytochrome P450 family protein 0.0418 0.1734 0.5449
Loa Loa (eye worm) cytochrome P450 family protein 0.0418 0.1734 0.5673
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0113 0.0369 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0183 0.0682 0.1846
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0113 0.0369 0.5
Echinococcus multilocularis 0.0113 0.0369 0.0088
Trichomonas vaginalis CAMK family protein kinase 0.0684 0.2923 1
Trichomonas vaginalis CAMK family protein kinase 0.0684 0.2923 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0684 0.2923 1
Loa Loa (eye worm) hypothetical protein 0.01 0.031 0.0494
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0113 0.0369 0.5
Echinococcus multilocularis roundabout 2 0.0122 0.0408 0.0147
Leishmania major cytochrome p450-like protein 0.0183 0.0682 0.1227
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0113 0.0369 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0113 0.0369 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0113 0.0369 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0113 0.0369 0.5
Echinococcus multilocularis aurora kinase A 0.0232 0.0902 0.0889
Loa Loa (eye worm) AUR protein kinase 0.0232 0.0902 0.2646
Trypanosoma brucei cytochrome P450, putative 0.0183 0.0682 0.1227
Schistosoma mansoni vesicular amine transporter 0.01 0.031 0.031
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0113 0.0369 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0113 0.0365 0.0082
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0232 0.0902 0.5
Echinococcus granulosus twitchin 0.0116 0.0381 0.0107
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0113 0.0369 0.5
Schistosoma mansoni cell adhesion molecule 0.0113 0.0365 0.0365
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0113 0.0369 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0684 0.2923 0.3926
Brugia malayi Cytochrome P450 family protein 0.0183 0.0682 0.1423
Brugia malayi serine/threonine protein kinase 6 0.0232 0.0902 0.2264
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0113 0.0369 0.5
Echinococcus multilocularis neuroglian 0.011 0.0353 0.0065
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.1587 0.6966 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.0408 0.085
Brugia malayi Immunoglobulin I-set domain containing protein 0.068 0.2904 0.9927
Schistosoma mansoni serine/threonine protein kinase 0.0232 0.0902 0.0902
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0183 0.0682 1
Echinococcus granulosus cytochrome P450 2K1 0.0113 0.0369 0.0088
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0684 0.2923 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0113 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.031 0.0494
Schistosoma mansoni serine/threonine protein kinase 0.0684 0.2923 0.2923
Mycobacterium leprae putative cytochrome p450 0.0113 0.0369 0.5
Giardia lamblia Kinase, PLK 0.0684 0.2923 1
Brugia malayi cytochrome P450 0.0113 0.0369 0.0223
Brugia malayi Cytochrome P450 family protein 0.0183 0.0682 0.1423
Toxoplasma gondii aurora kinase 0.0232 0.0902 1
Trypanosoma brucei polo-like protein kinase 0.0684 0.2923 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.01 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.01 0.031 0.0494
Plasmodium falciparum serine/threonine protein kinase, putative 0.0232 0.0902 0.5
Brugia malayi Cytochrome P450 family protein 0.0113 0.0369 0.0223
Trypanosoma cruzi cytochrome P450, putative 0.0183 0.0682 0.1227
Schistosoma mansoni hypothetical protein 0.0113 0.0369 0.0369
Schistosoma mansoni cytochrome P450 0.0113 0.0369 0.0369
Trichomonas vaginalis CAMK family protein kinase 0.0684 0.2923 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0684 0.2923 1
Trichomonas vaginalis CAMK family protein kinase 0.0684 0.2923 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0684 0.2923 1
Trypanosoma cruzi cytochrome P450, putative 0.0183 0.0682 0.1227
Loa Loa (eye worm) hypothetical protein 0.01 0.031 0.0494
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0232 0.0902 0.0889
Loa Loa (eye worm) hypothetical protein 0.01 0.031 0.0494
Trichomonas vaginalis CAMK family protein kinase 0.0684 0.2923 1
Onchocerca volvulus Tyrosine kinase homolog 0.0577 0.2443 0.1486
Mycobacterium leprae Conserved hypothetical protein 0.0113 0.0369 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0113 0.0369 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0113 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.0113 0.0365 0.0693
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0113 0.0369 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0113 0.0369 0.5
Schistosoma mansoni protein kinase 0.0232 0.0902 0.0902
Trichomonas vaginalis CAMK family protein kinase 0.0684 0.2923 1
Loa Loa (eye worm) CYP4Cod1 0.0183 0.0682 0.1846
Loa Loa (eye worm) AUR protein kinase 0.0232 0.0902 0.2646
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0113 0.0369 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.01 0.031 0.031
Loa Loa (eye worm) TK/KIN16 protein kinase 0.068 0.2904 0.9931
Trypanosoma cruzi polo-like protein kinase, putative 0.0684 0.2923 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0684 0.2923 1
Loa Loa (eye worm) hypothetical protein 0.01 0.031 0.0494
Trypanosoma brucei aurora B kinase 0.0232 0.0902 0.2087
Echinococcus granulosus aurora kinase A 0.0232 0.0902 0.0889
Brugia malayi serine/threonine kinase 12 0.0232 0.0902 0.2264
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.1587 0.6966 1
Trypanosoma cruzi aurora B kinase, putative 0.0232 0.0902 0.2087
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0113 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.0408 0.085
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0113 0.0369 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0684 0.2923 1
Echinococcus granulosus neuroglian 0.011 0.0353 0.0065
Loa Loa (eye worm) AUR protein kinase 0.0232 0.0902 0.2646
Brugia malayi serine/threonine-protein kinase 6 0.0232 0.0902 0.2264

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.422 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 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 NCI-H23 Non-Small Cell Lung 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 UO-31 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 ACHN 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 HL-60(TB) Leukemia 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
GI50 (functional) -4 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 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 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

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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