Detailed information for compound 1628119

Basic information

Technical information
  • TDR Targets ID: 1628119
  • Name: 3,7-dimethyl-3-naphthalen-1-yl-2-benzofuran-1 -one
  • MW: 288.34 | Formula: C20H16O2
  • H donors: 0 H acceptors: 1 LogP: 4.85 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC(c2c1c(C)ccc2)(C)c1cccc2c1cccc2
  • InChi: 1S/C20H16O2/c1-13-7-5-12-17-18(13)19(21)22-20(17,2)16-11-6-9-14-8-3-4-10-15(14)16/h3-12H,1-2H3
  • InChiKey: IRFSCOBQNNMNKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,7-dimethyl-3-(1-naphthyl)isobenzofuran-1-one
  • 3,7-dimethyl-3-(1-naphthyl)-1-isobenzofuranone
  • 7499-62-9
  • NSC 407632
  • 3,7-Dimethyl-3-(1-naphthyl)-2-benzofuran-1(3H)-one
  • AIDS-130381
  • AIDS130381
  • NSC407632
  • NCI60_003890

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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0412 0.0167
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0466 0.6801 0.6719
Echinococcus granulosus c-Jun N-terminal kinases 0.0466 0.6801 0.6719
Trichomonas vaginalis CMGC family protein kinase 0.0675 1 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0184 0.247 0.2277
Mycobacterium leprae conserved hypothetical protein 0.0039 0.025 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0675 1 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0466 0.6801 0.6766
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0675 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0043 0.0314 0.1637
Trypanosoma brucei protein kinase, putative 0.0675 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0412 0.0167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0412 0.0265
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0412 0.0265
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.025 0.01
Trichomonas vaginalis CMGC family protein kinase 0.0675 1 1
Plasmodium vivax hypothetical protein, conserved 0.0039 0.025 0.5
Loa Loa (eye worm) beta-lactamase 0.0039 0.025 0.0145
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.025 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.025 0.01
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0063 0.0621 0.038
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0675 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0675 1 1
Brugia malayi beta-lactamase 0.0039 0.025 0.01
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0098 0.1149 0.1053
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.025 0.01
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0067 0.0679 0.0536
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0098 0.1149 0.1013
Trichomonas vaginalis CMGC family protein kinase 0.0675 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0675 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0098 0.1149 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0675 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0466 0.6801 0.6752
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.025 0.0145
Mycobacterium tuberculosis Possible penicillin-binding protein 0.025 0.3485 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.025 0.0145
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.025 0.01
Mycobacterium ulcerans hypothetical protein 0.0039 0.025 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0412 0.0265
Loa Loa (eye worm) hypothetical protein 0.0039 0.025 0.0145
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0184 0.247 0.2277
Loa Loa (eye worm) hypothetical protein 0.0063 0.0621 0.052
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0078 0.0843 0.6931
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.025 0.01
Brugia malayi Stress-activated protein kinase jnk-1 0.0466 0.6801 0.6752
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0675 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0675 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0412 0.0265
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0033 0.0151 0.0045
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.025 0.0145
Onchocerca volvulus 0.0039 0.025 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0095 0.1104 0.9555
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0675 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0675 1 1
Mycobacterium ulcerans beta-lactamase 0.0039 0.025 0.5
Mycobacterium leprae Probable lipase LipE 0.0039 0.025 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.025 0.5
Trichomonas vaginalis esterase, putative 0.0039 0.025 0.01
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0063 0.0621 0.0477
Loa Loa (eye worm) hypothetical protein 0.0039 0.025 0.0145
Mycobacterium ulcerans lipase LipD 0.0039 0.025 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.025 0.0145
Brugia malayi beta-lactamase family protein 0.0039 0.025 0.01
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0184 0.247 0.2354
Onchocerca volvulus 0.0039 0.025 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0067 0.0679 0.0536
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.025 0.01
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0098 0.1149 0.1013
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0063 0.0621 0.038
Trichomonas vaginalis CMGC family protein kinase 0.0675 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0675 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0164 0.2163 0.2079
Echinococcus granulosus mitogen activated protein kinase 3 0.0675 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0178 0.0072
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0412 0.0167
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.025 0.01
Loa Loa (eye worm) hypothetical protein 0.0039 0.025 0.0145
Onchocerca volvulus 0.0039 0.025 0.5
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0086 0.097 0.0832
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0098 0.1149 0.1013
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0675 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.025 0.01
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.025 0.01
Loa Loa (eye worm) hypothetical protein 0.0039 0.025 0.0145
Brugia malayi beta-lactamase family protein 0.0039 0.025 0.01
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0412 0.0309
Entamoeba histolytica hypothetical protein 0.0078 0.0843 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0098 0.1149 0.1053
Loa Loa (eye worm) hypothetical protein 0.0039 0.025 0.0145
Echinococcus multilocularis mitogen activated protein kinase 0.0675 1 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0047 0.0373 0.0373
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0098 0.1149 0.1013
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0412 0.0167
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0675 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.784 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) -4.784 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) -4.731 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) -4.673 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) -4.594 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) -4.514 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) -4.511 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) -4.484 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

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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