Detailed information for compound 147581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 238.281 | Formula: C16H14O2
  • H donors: 0 H acceptors: 1 LogP: 4.03 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCC1Cc2c(OC1=O)ccc1c2cccc1
  • InChi: 1S/C16H14O2/c1-2-5-12-10-14-13-7-4-3-6-11(13)8-9-15(14)18-16(12)17/h2-4,6-9,12H,1,5,10H2
  • InChiKey: HIVDXGSTJNYIQP-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
Chlamydia trachomatis DNA ligase 0.0052 0.0017 0.5
Schistosoma mansoni topbp1 0.0052 0.0017 0.0021
Brugia malayi DKFZp564C0469 protein 0.0052 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.0834 0.3038 0.3857
Brugia malayi Isocitrate dehydrogenase 0.0164 0.0451 0.0451
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0107 0.0228 0.0289
Echinococcus granulosus Smad4 0.0107 0.0228 0.0289
Toxoplasma gondii isocitrate dehydrogenase 0.0164 0.0451 1
Brugia malayi Pax transcription activation domain interacting protein 0.0052 0.0017 0.0017
Schistosoma mansoni Smad4 0.0107 0.0228 0.0289
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0052 0.0017 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.1802 0.6778 0.6778
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.2086 0.7878 0.7878
Schistosoma mansoni hypothetical protein 0.0834 0.3038 0.3857
Brugia malayi N-terminal motif family protein 0.0357 0.1194 0.1194
Echinococcus multilocularis tar DNA binding protein 0.2086 0.7878 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.0834 0.3038 0.3857
Loa Loa (eye worm) MH1 domain-containing protein 0.0107 0.0228 0.0228
Loa Loa (eye worm) pigment dispersing factor receptor c 0.2636 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0017 0.5
Brugia malayi MH2 domain containing protein 0.0107 0.0228 0.0228
Brugia malayi MH1 domain containing protein 0.0059 0.0044 0.0044
Echinococcus multilocularis nibrin 0.0052 0.0017 0.0021
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0164 0.0451 1
Schistosoma mansoni tar DNA-binding protein 0.2086 0.7878 1
Loa Loa (eye worm) hypothetical protein 0.0357 0.1194 0.1194
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0164 0.0451 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0164 0.0451 1
Brugia malayi RNA recognition motif domain containing protein 0.2086 0.7878 0.7878
Echinococcus multilocularis smad 0.0107 0.0228 0.0289
Brugia malayi hypothetical protein 0.008 0.0124 0.0124
Schistosoma mansoni tar DNA-binding protein 0.2086 0.7878 1
Schistosoma mansoni hypothetical protein 0.0834 0.3038 0.3857
Schistosoma mansoni tar DNA-binding protein 0.2086 0.7878 1
Echinococcus multilocularis replication factor c subunit 1 0.0052 0.0017 0.0021
Echinococcus granulosus smad 0.0107 0.0228 0.0289
Brugia malayi hypothetical protein 0.1297 0.4829 0.4829
Loa Loa (eye worm) hypothetical protein 0.1297 0.4829 0.4829
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0834 0.3038 0.3857
Loa Loa (eye worm) hypothetical protein 0.0059 0.0044 0.0044
Trypanosoma cruzi PAB1-binding protein , putative 0.008 0.0124 0.248
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0052 0.0017 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.1565 0.5862 0.5862
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0017 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0834 0.3038 0.3857
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0834 0.3038 0.3857
Schistosoma mansoni chromosome transmission fidelity factor 0.0052 0.0017 0.0021
Brugia malayi topoisomerase 0.0052 0.0017 0.0017
Loa Loa (eye worm) latrophilin receptor protein 2 0.0834 0.3038 0.3038
Loa Loa (eye worm) hypothetical protein 0.1802 0.6778 0.6778
Brugia malayi Calcitonin receptor-like protein seb-1 0.2636 1 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0052 0.0017 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0017 0.5
Treponema pallidum DNA ligase (lig) 0.0052 0.0017 0.5
Echinococcus granulosus replication factor c subunit 1 0.0052 0.0017 0.0021
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0052 0.0017 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0164 0.0451 0.0572
Loa Loa (eye worm) hypothetical protein 0.0052 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0834 0.3038 0.3038
Brugia malayi hypothetical protein 0.0052 0.0017 0.0017
Echinococcus granulosus GPCR family 2 0.0834 0.3038 0.3857
Loa Loa (eye worm) hypothetical protein 0.0052 0.0017 0.0017
Echinococcus granulosus mothers against decapentaplegic 5 0.0107 0.0228 0.0289
Trypanosoma brucei PAB1-binding protein , putative 0.008 0.0124 0.248
Brugia malayi isocitrate dehydrogenase 0.0164 0.0451 0.0451
Loa Loa (eye worm) MH2 domain-containing protein 0.0107 0.0228 0.0228
Brugia malayi MH2 domain containing protein 0.0107 0.0228 0.0228
Trichomonas vaginalis replication factor C large subunit, putative 0.0052 0.0017 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0052 0.0017 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0052 0.0017 0.5
Echinococcus granulosus nibrin 0.0052 0.0017 0.0021
Entamoeba histolytica hypothetical protein 0.0052 0.0017 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0164 0.0451 0.0572
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0052 0.0017 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0164 0.0451 1
Onchocerca volvulus 0.1297 0.4829 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0834 0.3038 0.3857
Echinococcus multilocularis Smad4 0.0107 0.0228 0.0289
Brugia malayi RNA binding protein 0.2086 0.7878 0.7878
Brugia malayi MH1 domain containing protein 0.0107 0.0228 0.0228
Brugia malayi Latrophilin receptor protein 2 0.0834 0.3038 0.3038
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0164 0.0451 1
Schistosoma mansoni tar DNA-binding protein 0.2086 0.7878 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0017 0.5
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0052 0.0017 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.1565 0.5862 0.5862
Schistosoma mansoni DNA ligase IV 0.0052 0.0017 0.0021
Echinococcus granulosus TGF beta signal transducer SmadC 0.0107 0.0228 0.0289
Echinococcus multilocularis isocitrate dehydrogenase 0.0164 0.0451 0.0572
Loa Loa (eye worm) hypothetical protein 0.008 0.0124 0.0124
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0164 0.0451 0.5
Loa Loa (eye worm) hypothetical protein 0.2636 1 1
Brugia malayi MH2 domain containing protein 0.1565 0.5862 0.5862
Loa Loa (eye worm) RNA binding protein 0.2086 0.7878 0.7878
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0164 0.0451 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0107 0.0228 0.0289
Trypanosoma cruzi PAB1-binding protein , putative 0.008 0.0124 0.248
Schistosoma mansoni hypothetical protein 0.1802 0.6778 0.8604
Schistosoma mansoni topbp1 0.0052 0.0017 0.0021
Brugia malayi hypothetical protein 0.0052 0.0017 0.0017
Schistosoma mansoni tar DNA-binding protein 0.2086 0.7878 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0164 0.0451 0.0572
Brugia malayi Smad1 0.0107 0.0228 0.0228
Plasmodium vivax ataxin-2 like protein, putative 0.008 0.0124 0.248
Brugia malayi MH1 domain containing protein 0.0107 0.0228 0.0228
Brugia malayi hypothetical protein 0.0052 0.0015 0.0015
Schistosoma mansoni smad 0.0107 0.0228 0.0289
Loa Loa (eye worm) hypothetical protein 0.0052 0.0017 0.0017
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0052 0.0017 0.5
Giardia lamblia Replication factor C, subunit 1 0.0052 0.0017 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0164 0.0451 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0164 0.0451 1
Plasmodium falciparum ataxin-2 like protein, putative 0.008 0.0124 0.248
Loa Loa (eye worm) hypothetical protein 0.0052 0.0017 0.0017
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0834 0.3038 0.3038
Loa Loa (eye worm) nuclear factor I 0.0059 0.0044 0.0044
Schistosoma mansoni smad1 5 8 and 0.0107 0.0228 0.0289
Loa Loa (eye worm) hypothetical protein 0.0052 0.0017 0.0017
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0357 0.1194 0.2472
Toxoplasma gondii LsmAD domain-containing protein 0.008 0.0124 0.248
Brugia malayi TAR-binding protein 0.2086 0.7878 0.7878
Loa Loa (eye worm) TAR-binding protein 0.2086 0.7878 0.7878
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0164 0.0451 0.0572
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0164 0.0451 0.0572
Loa Loa (eye worm) Smad1 0.0107 0.0228 0.0228
Brugia malayi MH1 domain containing protein 0.0059 0.0044 0.0044
Loa Loa (eye worm) isocitrate dehydrogenase 0.0164 0.0451 0.0451
Echinococcus multilocularis mothers against decapentaplegic 5 0.0107 0.0228 0.0289
Onchocerca volvulus 0.0052 0.0017 0.0035
Schistosoma mansoni smad1 5 8 and 0.0107 0.0228 0.0289
Schistosoma mansoni smad1 5 8 and 0.0107 0.0228 0.0289
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0164 0.0451 0.0572
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0017 0.5
Echinococcus multilocularis GPCR, family 2 0.0834 0.3038 0.3857
Plasmodium falciparum ataxin-2 like protein, putative 0.008 0.0124 0.248
Echinococcus granulosus tar DNA binding protein 0.2086 0.7878 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27 uM In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates ChEMBL. 15115404
IC50 (binding) = 27 uM In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates ChEMBL. 15115404
Inhibition (binding) = 0.86 uM In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates at 75 uM ChEMBL. 15115404
Inhibition (binding) = 0.86 uM In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates at 75 uM ChEMBL. 15115404
MGC (binding) >= 150 uM Sirtuin 2 inhibitory activity and was reported as minimum growth-stimulating concentration in S. cerevisiae ChEMBL. 15115404
MGC (binding) >= 150 uM Sirtuin 2 inhibitory activity and was reported as minimum growth-stimulating concentration in S. cerevisiae ChEMBL. 15115404

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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