Detailed information for compound 1499645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.408 | Formula: C22H22O3
  • H donors: 0 H acceptors: 1 LogP: 4.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@@H](CC(=C1)c1c(C)cc(cc1C)C)c1ccc2c(c1)OCO2
  • InChi: 1S/C22H22O3/c1-13-6-14(2)22(15(3)7-13)18-8-17(9-19(23)10-18)16-4-5-20-21(11-16)25-12-24-20/h4-7,10-11,17H,8-9,12H2,1-3H3/t17-/m1/s1
  • InChiKey: PYNKHNOLCHSTQI-QGZVFWFLSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0091 0.0852 0.6092
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.013 0.0928
Schistosoma mansoni smad1 5 8 and 0.001 0.0015 0.0033
Schistosoma mansoni smad 0.001 0.0015 0.0033
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0207 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0155 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0155 1
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0182 0.1298
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0075 0.017
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.013 0.7152
Leishmania major importin beta-1 subunit, putative 0.0023 0.0152 0.9586
Brugia malayi RNA binding protein 0.0076 0.0701 0.5015
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0084 0.1199
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0182 0.1298
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0075 0.0075
Brugia malayi hypothetical protein 0.0026 0.0182 0.1298
Brugia malayi TAR-binding protein 0.0076 0.0701 0.5015
Echinococcus granulosus Smad4 0.001 0.0015 0.0048
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0152 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.013 0.6257
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0091 0.0852 0.6092
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0155 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0075 0.0075
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.013 0.416
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Brugia malayi MH2 domain containing protein 0.001 0.0015 0.0104
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0075 0.0075
Onchocerca volvulus 0.0026 0.0182 0.2131
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0155 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0084 0.1199
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0015 0.0015
Schistosoma mansoni peroxidasin 0.0026 0.0182 0.0415
Schistosoma mansoni peroxidasin 0.0026 0.0182 0.0415
Mycobacterium ulcerans hypothetical protein 0.0023 0.0155 1
Onchocerca volvulus 0.0091 0.0852 1
Onchocerca volvulus Peroxidase homolog 0.0026 0.0182 0.2131
Loa Loa (eye worm) RNA binding protein 0.0076 0.0701 0.2297
Onchocerca volvulus 0.0023 0.0155 0.1822
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0155 1
Loa Loa (eye worm) tyrosinase 1 0.0091 0.0852 0.279
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0701 0.1604
Leishmania major GTP-binding protein, putative 0.0021 0.013 0.6856
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0508
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0155 1
Onchocerca volvulus 0.0026 0.0182 0.2131
Loa Loa (eye worm) ShTK domain-containing protein 0.0091 0.0852 0.279
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0094 0.147
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0155 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0701 0.1604
Echinococcus multilocularis Smad4 0.001 0.0015 0.0015
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0084 0.1199
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Schistosoma mansoni Smad4 0.001 0.0015 0.0033
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Loa Loa (eye worm) hypothetical protein 0.0018 0.0094 0.0308
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.013 0.0425
Onchocerca volvulus Peroxidase homolog 0.0026 0.0182 0.2131
Loa Loa (eye worm) hypothetical protein 0.0018 0.0094 0.0308
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0155 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0155 1
Echinococcus granulosus smad 0.001 0.0015 0.0048
Schistosoma mansoni smad1 5 8 and 0.001 0.0015 0.0033
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0701 0.1604
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0182 0.1298
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0155 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0155 1
Loa Loa (eye worm) Smad1 0.001 0.0015 0.0048
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0075 0.0244
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0207 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0094 0.0308
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0075 0.0075
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0701 0.2297
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0182 0.1298
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0094 0.147
Entamoeba histolytica hypothetical protein 0.0023 0.0152 0.8684
Onchocerca volvulus Peroxidasin homolog 0.0026 0.0182 0.2131
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0207 0.0207
Brugia malayi Common central domain of tyrosinase family protein 0.0091 0.0852 0.6092
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0508
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0155 0.111
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1398 0.458
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0015 0.0048
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0182 0.0595
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0084 0.1199
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.013 0.0425
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Onchocerca volvulus Peroxidasin homolog 0.0026 0.0182 0.2131
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0182 0.0595
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Loa Loa (eye worm) hypothetical protein 0.0018 0.0094 0.0308
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.013 0.416
Echinococcus granulosus snurportin 1 0.0305 0.3053 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0075 0.0075
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0094 0.2422
Schistosoma mansoni smad1 5 8 and 0.001 0.0015 0.0033
Echinococcus granulosus peroxidasin 0.0026 0.0182 0.0595
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0075 0.0533
Schistosoma mansoni tyrosinase precursor 0.0433 0.4371 1
Plasmodium vivax importin-beta 2, putative 0.0029 0.0207 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0026 0.0182 0.0595
Onchocerca volvulus 0.0091 0.0852 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.0207 0.068
Loa Loa (eye worm) ShTK domain-containing protein 0.0091 0.0852 0.279
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0094 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Schistosoma mansoni importin beta-1 0.0029 0.0207 0.0475
Onchocerca volvulus 0.0091 0.0852 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Brugia malayi Importin beta-1 subunit 0.0029 0.0207 0.1484
Brugia malayi MH2 domain containing protein 0.001 0.0015 0.0104
Brugia malayi ShTK domain containing protein 0.0091 0.0852 0.6092
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0075 0.3592
Loa Loa (eye worm) hypothetical protein 0.0029 0.0207 0.068
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0155 0.111
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0152 1
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0015 0.0048
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0701 0.5015
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0152 1
Brugia malayi Blistered cuticle protein 3 0.0026 0.0182 0.1298
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0155 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.013 0.013
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0701 0.0701
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0182 0.0595
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.013 1
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0075 0.3592
Schistosoma mansoni ran 0.0021 0.013 0.0297
Schistosoma mansoni ran 0.0021 0.013 0.0297
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0155 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1398 0.458
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0508
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0015 0.0048
Loa Loa (eye worm) hypothetical protein 0.0091 0.0852 0.279
Brugia malayi MH2 domain containing protein 0.0144 0.1398 1
Schistosoma mansoni tyrosinase precursor 0.0433 0.4371 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 0.3053 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0015 0.0033
Echinococcus multilocularis peroxidasin 0.0026 0.0182 0.0182
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0075 0.0244
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0155 1
Brugia malayi MH1 domain containing protein 0.001 0.0015 0.0104
Onchocerca volvulus 0.0026 0.0182 0.2131
Echinococcus granulosus tar DNA binding protein 0.0076 0.0701 0.2297
Brugia malayi MH1 domain containing protein 0.001 0.0015 0.0104
Brugia malayi Peroxidasin 0.0026 0.0182 0.1298
Echinococcus multilocularis snurportin 1 0.0305 0.3053 0.3053
Loa Loa (eye worm) hypothetical protein 0.0091 0.0852 0.279
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0155 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0701 0.1604
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0207 1
Plasmodium falciparum importin beta, putative 0.0029 0.0207 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0701 0.1604
Schistosoma mansoni hypothetical protein 0.0305 0.3053 0.6985
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0182 0.1298
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0155 0.111
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0182 0.0595
Loa Loa (eye worm) hypothetical protein 0.0018 0.0094 0.0308
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0701 0.2297
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0091 0.0852 0.6092
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0015 0.0048
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0091 0.0852 0.6092
Brugia malayi isocitrate dehydrogenase 0.0016 0.0075 0.0533
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0155 0.5
Onchocerca volvulus 0.0091 0.0852 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0182 0.0595
Onchocerca volvulus Dual oxidase homolog 0.0026 0.0182 0.2131
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.013 0.416
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0152 1
Echinococcus multilocularis smad 0.001 0.0015 0.0015
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.013 0.7152
Onchocerca volvulus Chorion peroxidase homolog 0.0026 0.0182 0.2131
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0015 0.0015
Brugia malayi Smad1 0.001 0.0015 0.0104
Brugia malayi RNA, U transporter 1 0.0081 0.075 0.5361
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0155 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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