Detailed information for compound 987063

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.35 | Formula: C21H16O3
  • H donors: 0 H acceptors: 2 LogP: 4.44 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1Cc2c(OC1=O)ccc1c2cccc1)Cc1ccccc1
  • InChi: 1S/C21H16O3/c22-19(12-14-6-2-1-3-7-14)18-13-17-16-9-5-4-8-15(16)10-11-20(17)24-21(18)23/h1-11,18H,12-13H2
  • InChiKey: ZCWYJDOMUJVZNB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0051 0.0144 0.0194
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0177 0.1158 0.1158
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0051 0.0144 0.0177
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0061 0.0227 0.0366
Echinococcus multilocularis calpain 0.0061 0.0227 0.0322
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.064 0.4902 0.8437
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Echinococcus multilocularis calpain 5 0.0061 0.0227 0.0322
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.064 0.4902 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0274 0.1946 0.1946
Echinococcus granulosus eukaryotic initiation factor 4A 0.064 0.4902 0.8437
Loa Loa (eye worm) hypothetical protein 0.0054 0.0171 0.0349
Loa Loa (eye worm) calpain family protein 1 0.012 0.0699 0.1426
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.064 0.4902 0.4902
Schistosoma mansoni calpain C (C02 family) 0.0061 0.0227 0.0227
Loa Loa (eye worm) aspartyl protease 6 0.0051 0.0144 0.0293
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0274 0.1946 0.1946
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0051 0.0144 0.0293
Echinococcus granulosus microtubule associated protein 2 0.0751 0.5803 1
Echinococcus multilocularis cathepsin b 0.0274 0.1946 0.3305
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Giardia lamblia Fructose-bisphosphate aldolase 0.0318 0.2303 0.4145
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.064 0.4902 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0274 0.1946 0.1946
Toxoplasma gondii aspartyl protease ASP3 0.0051 0.0144 0.0194
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0042 0.0042
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.009 0.0462 0.0851
Schistosoma mansoni cathepsin D (A01 family) 0.0051 0.0144 0.0144
Entamoeba histolytica protein kinase, putative 0.0043 0.0078 0.0059
Leishmania major eukaryotic initiation factor 4a, putative 0.064 0.4902 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0061 0.0227 0.0366
Brugia malayi calpain family protein 1 0.0163 0.1046 0.2133
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0061 0.0227 0.0366
Echinococcus multilocularis hypothetical protein 0.0061 0.0227 0.0322
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.064 0.4902 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.064 0.4902 1
Trypanosoma brucei calpain-like protein, putative 0.0061 0.0227 0.0366
Loa Loa (eye worm) hypothetical protein 0.0051 0.0144 0.0293
Echinococcus multilocularis lysosomal alpha glucosidase 0.0177 0.1165 0.1949
Brugia malayi hypothetical protein 0.0051 0.0144 0.0293
Brugia malayi calpain 5 0.0043 0.0078 0.016
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.064 0.4902 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0177 0.1165 0.2376
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Brugia malayi calpain family protein 1 0.0163 0.1046 0.2133
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0061 0.0227 0.0366
Brugia malayi Pepsin A precursor 0.0051 0.0144 0.0293
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.064 0.4902 1
Schistosoma mansoni alpha-glucosidase 0.0153 0.0965 0.0965
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0155 0.0988 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0163 0.1046 0.1046
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.064 0.4902 1
Echinococcus granulosus cathepsin b 0.0274 0.1946 0.3305
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0051 0.0144 0.0194
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.064 0.4902 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0061 0.0227 0.0366
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.005 0.0013
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.0572 0.0919
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.005 0.0101
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0088 0.0081
Loa Loa (eye worm) hypothetical protein 0.0051 0.0144 0.0293
Brugia malayi aspartic protease BmAsp-1, identical 0.0051 0.0144 0.0293
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0061 0.0227 0.0366
Echinococcus multilocularis eukaryotic initiation factor 4A 0.064 0.4902 0.8437
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0051 0.0144 0.0177
Toxoplasma gondii cathepsin B 0.009 0.0462 0.0851
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0274 0.1946 0.3908
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Brugia malayi jmjC domain containing protein 0.0038 0.0042 0.0086
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0042 0.0042
Loa Loa (eye worm) calpain family protein 1 0.0163 0.1046 0.2133
Schistosoma mansoni calpain (C02 family) 0.0061 0.0227 0.0227
Leishmania major kinesin, putative 0.0043 0.0078 0.0059
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.0572 0.0919
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0061 0.0227 0.0366
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0051 0.0144 0.0194
Onchocerca volvulus 0.0258 0.1815 0.3513
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.064 0.4902 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.064 0.4902 0.4902
Loa Loa (eye worm) cathepsin B 0.009 0.0462 0.0943
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0177 0.1158 0.1158
Echinococcus multilocularis cathepsin b 0.0274 0.1946 0.3305
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.005 0.0013
Loa Loa (eye worm) calpain 0.0061 0.0227 0.0464
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Schistosoma mansoni calpain-7 (C02 family) 0.0061 0.0227 0.0227
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0227 0.1562 0.3187
Trypanosoma cruzi kinesin, putative 0.0043 0.0078 0.0059
Brugia malayi hypothetical protein 0.0051 0.0144 0.0293
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.009 0.0462 0.0851
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.005 0.0101
Entamoeba histolytica calpain large subunit domain III containing protein 0.0043 0.0078 0.0059
Treponema pallidum ATP-dependent RNA helicase 0.064 0.4902 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.009 0.0462 0.0462
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.064 0.4902 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.055 0.1122
Loa Loa (eye worm) hypothetical protein 0.0274 0.1946 0.397
Schistosoma mansoni Mername-AA248 (C02 family) 0.0061 0.0227 0.0227
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0261 0.0533
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Schistosoma mansoni alpha-glucosidase 0.0153 0.0965 0.0965
Loa Loa (eye worm) hypothetical protein 0.0144 0.0897 0.1829
Brugia malayi calpain 7 0.0061 0.0227 0.0464
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0061 0.0227 0.0366
Trichomonas vaginalis set domain proteins, putative 0.0258 0.1815 0.3639
Schistosoma mansoni microtubule-associated protein tau 0.0751 0.5803 0.5803
Onchocerca volvulus 0.0101 0.055 0.0854
Leishmania major eukaryotic initiation factor 4a, putative 0.064 0.4902 1
Echinococcus granulosus calpain 5 0.0061 0.0227 0.0322
Brugia malayi Pre-SET motif family protein 0.0227 0.1562 0.3187
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Echinococcus granulosus eukaryotic initiation factor 4A III 0.064 0.4902 0.8437
Echinococcus granulosus calpain 7 C02 family 0.0061 0.0227 0.0322
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0155 0.0988 0.5
Loa Loa (eye worm) hypothetical protein 0.012 0.0699 0.1426
Echinococcus multilocularis calpain family protein 1, d 0.012 0.0699 0.1141
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0124 0.0254
Trypanosoma cruzi kinesin, putative 0.0043 0.0078 0.0059
Onchocerca volvulus 0.0103 0.056 0.0876
Echinococcus multilocularis lysosomal alpha glucosidase 0.0177 0.1165 0.1949
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0061 0.0227 0.0366
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0124 0.0254
Schistosoma mansoni cathepsin D (A01 family) 0.0051 0.0144 0.0144
Echinococcus granulosus calpain 0.0061 0.0227 0.0322
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0061 0.0227 0.0366
Plasmodium vivax calpain, putative 0.0061 0.0227 0.0175
Trypanosoma brucei calpain-like protein, putative 0.0061 0.0227 0.0366
Plasmodium falciparum eukaryotic initiation factor 4A 0.064 0.4902 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0144 0.0293
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0061 0.0227 0.0366
Brugia malayi cathepsin B-like cysteine proteinase 0.0274 0.1946 0.397
Brugia malayi aspartic protease BmAsp-2, identical 0.0051 0.0144 0.0293
Trypanosoma brucei calpain-like protein, putative 0.0061 0.0227 0.0366
Echinococcus multilocularis calpain 7 (C02 family) 0.0061 0.0227 0.0322
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.064 0.4902 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0042 0.0086
Echinococcus granulosus lysosomal alpha glucosidase 0.0177 0.1165 0.1949
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0177 0.1165 0.2376
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Echinococcus multilocularis microtubule associated protein 2 0.0751 0.5803 1
Echinococcus multilocularis calpain A 0.0177 0.1162 0.1944
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0144 0.0144
Loa Loa (eye worm) hypothetical protein 0.064 0.4902 1
Echinococcus granulosus cathepsin b 0.0274 0.1946 0.3305
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Brugia malayi jmjC domain containing protein 0.0104 0.0572 0.1166
Brugia malayi eukaryotic initiation factor 4A 0.064 0.4902 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0061 0.0227 0.0366
Schistosoma mansoni alpha glucosidase 0.0039 0.005 0.005
Trypanosoma brucei cysteine peptidase C (CPC) 0.009 0.0462 0.0851
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0061 0.0227 0.0366
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0124 0.0254
Loa Loa (eye worm) hypothetical protein 0.0049 0.0124 0.0254
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Echinococcus granulosus calpain A 0.0177 0.1162 0.1944
Toxoplasma gondii aspartyl protease 0.0051 0.0144 0.0194
Loa Loa (eye worm) calpain 5 0.0043 0.0078 0.016
Trypanosoma brucei kinesin, putative 0.0043 0.0078 0.0059
Schistosoma mansoni calpain-7 (C02 family) 0.0061 0.0227 0.0227
Toxoplasma gondii aspartyl protease ASP1 0.0051 0.0144 0.0194
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0061 0.0227 0.0366
Trypanosoma brucei calpain-like protein, putative 0.0061 0.0227 0.0366
Loa Loa (eye worm) hypothetical protein 0.0163 0.1046 0.2133
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0177 0.1158 0.1938
Trypanosoma brucei antigen, putative 0.0061 0.0227 0.0366
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 0.2303 0.4643
Plasmodium vivax RNA helicase-1, putative 0.064 0.4902 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0177 0.1158 0.1938
Brugia malayi Eukaryotic aspartyl protease family protein 0.0051 0.0144 0.0293
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0274 0.1946 0.1946
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0051 0.0144 0.0293
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.009 0.0462 0.0851
Schistosoma mansoni jumonji domain containing protein 0.0083 0.0399 0.0399
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0061 0.0227 0.0366
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0088 0.0081
Echinococcus granulosus calpain A 0.0061 0.0227 0.0322

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 11.3 % Inhibition of human recombinant SIRT1 expressed in Escherichia coli at 50 uM incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay ChEMBL. 21306905
Inhibition (binding) = 81.2 % Inhibition of human recombinant SIRT2 expressed in Escherichia coli at 50 uM incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay ChEMBL. 21306905

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

1 literature reference was collected for this gene.

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