Detailed information for compound 956676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.317 | Formula: C15H20O3
  • H donors: 0 H acceptors: 1 LogP: 1.88 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C1CC[C@@]23[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(O2)C)C
  • InChi: 1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h9-12H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14+,15-/m0/s1
  • InChiKey: IHNQLMCCCKLVTL-HJFKDUGFSA-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
Onchocerca volvulus 0.004 0.092 0.0297
Loa Loa (eye worm) inositol-1 0.0041 0.0962 0.0963
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0641 0.4356
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0044 0.1104 0.1732
Trypanosoma brucei hypothetical protein, conserved 0.004 0.092 0.1391
Giardia lamblia DINP protein human, muc B family 0.0021 0.0164 0.1341
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.08 0.0169
Echinococcus granulosus dna polymerase kappa 0.0021 0.0164 0.0165
Brugia malayi beta-lactamase family protein 0.004 0.092 0.0921
Echinococcus multilocularis pyruvate kinase 0.0019 0.0066 0.0066
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.092 0.0768
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0044 0.1104 0.1732
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0044 0.1104 0.1732
Brugia malayi hypothetical protein 0.0262 0.9982 1
Loa Loa (eye worm) pyruvate kinase 0.0037 0.08 0.0801
Echinococcus multilocularis pyruvate kinase 0.0019 0.0066 0.0066
Onchocerca volvulus 0.0053 0.1472 0.0888
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0044 0.1104 0.0987
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0044 0.1104 0.1732
Loa Loa (eye worm) hypothetical protein 0.0262 0.9982 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0044 0.1104 0.1732
Leishmania major cytochrome p450-like protein 0.0154 0.5592 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0037 0.08 0.0418
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0962 0.5
Schistosoma mansoni pyruvate kinase 0.0037 0.08 0.5433
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0044 0.1104 0.1732
Giardia lamblia Pyruvate kinase 0.0037 0.08 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0154 0.5592 0.5602
Schistosoma mansoni hypothetical protein 0.0037 0.0822 0.5581
Echinococcus multilocularis pyruvate kinase 0.0037 0.08 0.0801
Leishmania major pyruvate kinase 0.0037 0.08 0.1171
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.023 0.87 0.8716
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.092 0.0793
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0044 0.1104 0.1732
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0962 0.1469
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0164 0.0165
Brugia malayi Cytochrome P450 family protein 0.0044 0.1104 0.1106
Trichomonas vaginalis pyruvate kinase, putative 0.0037 0.08 0.0646
Mycobacterium ulcerans lipase LipD 0.004 0.092 0.1391
Brugia malayi Pyruvate kinase, muscle isozyme 0.0037 0.08 0.0801
Mycobacterium leprae putative cytochrome p450 0.0044 0.1104 1
Schistosoma mansoni DNA polymerase eta 0.0021 0.0164 0.1116
Echinococcus multilocularis pyruvate kinase 0.0037 0.08 0.0801
Brugia malayi beta-lactamase family protein 0.004 0.092 0.0921
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0592 0.0593
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0044 0.1104 0.0987
Entamoeba histolytica pyruvate kinase, putative 0.0026 0.0344 0.2249
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0962 0.8625
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0164 0.0165
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0044 0.1104 0.1732
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0044 0.1104 0.0987
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0044 0.1104 0.1732
Schistosoma mansoni pyruvate kinase 0.0037 0.08 0.5433
Schistosoma mansoni cytochrome P450 0.0044 0.1104 0.7501
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0962 0.0811
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0044 0.1104 0.1732
Brugia malayi Cytochrome P450 family protein 0.0154 0.5592 0.5602
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0044 0.1104 0.1732
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.08 0.1171
Mycobacterium tuberculosis Conserved protein 0.004 0.092 0.0793
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.092 0.0921
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0962 0.0963
Mycobacterium tuberculosis Probable hydrolase 0.004 0.092 0.0793
Loa Loa (eye worm) CYP4Cod1 0.0154 0.5592 0.5602
Brugia malayi Cytochrome P450 family protein 0.0154 0.5592 0.5602
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0787 0.0653
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.153 0.1533
Loa Loa (eye worm) hypothetical protein 0.0055 0.153 0.1533
Echinococcus multilocularis survival motor neuron protein 1 0.0262 0.9982 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0641 0.5542
Onchocerca volvulus 0.004 0.092 0.0297
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0044 0.1104 0.0987
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.092 0.0768
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0044 0.1104 0.1732
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0044 0.1104 0.0987
Leishmania major cytochrome p450-like protein 0.0044 0.1104 0.1732
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0255 0.969 1
Plasmodium vivax pyruvate kinase, putative 0.0037 0.08 0.8599
Trypanosoma brucei cytochrome P450, putative 0.0154 0.5592 1
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.08 0.0169
Loa Loa (eye worm) hypothetical protein 0.0026 0.0344 0.0344
Schistosoma mansoni pyruvate kinase 0.0019 0.0066 0.0448
Loa Loa (eye worm) hypothetical protein 0.0037 0.08 0.0801
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0164 0.1116
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0044 0.1104 0.0987
Loa Loa (eye worm) cytochrome P450 family protein 0.0154 0.5592 0.5602
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.092 0.1391
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0962 0.0963
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.092 0.0921
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.153 0.1533
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0044 0.1104 0.0987
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0044 0.1104 0.1732
Loa Loa (eye worm) hypothetical protein 0.004 0.092 0.0921
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0641 0.0643
Mycobacterium leprae Probable lipase LipE 0.004 0.092 0.4183
Loa Loa (eye worm) pyruvate kinase 0.0037 0.08 0.0801
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.092 0.1391
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0044 0.1104 0.1732
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.08 0.1171
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0044 0.1104 0.0987
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0044 0.1104 0.0987
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0962 0.1469
Toxoplasma gondii cytochrome p450 superfamily protein 0.0044 0.1104 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0256 0.9762 0.978
Echinococcus granulosus survival motor neuron protein 1 0.0262 0.9982 1
Mycobacterium ulcerans pyruvate kinase 0.0037 0.08 0.1171
Echinococcus multilocularis dna polymerase eta 0.0021 0.0164 0.0165
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.092 0.0768
Echinococcus granulosus pyruvate kinase 0.0037 0.08 0.0801
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.092 0.1391
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.153 0.1533
Mycobacterium tuberculosis Conserved protein 0.004 0.092 0.0793
Mycobacterium leprae Conserved hypothetical protein 0.0044 0.1104 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0037 0.08 0.0801
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0044 0.1104 0.1732
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0962 0.1469
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0044 0.1104 0.0987
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.092 0.6245
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0044 0.1104 0.1732
Loa Loa (eye worm) hypothetical protein 0.0021 0.0164 0.0165
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0037 0.08 0.0667
Loa Loa (eye worm) hypothetical protein 0.004 0.092 0.0921
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0154 0.5592 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0822 0.0823
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0641 0.0643
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0641 0.4356
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0044 0.1104 0.0987
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0044 0.1104 0.1732
Echinococcus multilocularis pyruvate kinase 0.0019 0.0066 0.0066
Mycobacterium leprae conserved hypothetical protein 0.004 0.092 0.4183
Loa Loa (eye worm) beta-lactamase 0.004 0.092 0.0921
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0044 0.1104 0.0987
Toxoplasma gondii ABC1 family protein 0.004 0.092 0.822
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.092 0.0793
Schistosoma mansoni inositol monophosphatase 0.0041 0.0962 0.6531
Trichomonas vaginalis esterase, putative 0.004 0.092 0.0768
Trypanosoma cruzi cytochrome P450, putative 0.0154 0.5592 1
Trichomonas vaginalis set domain proteins, putative 0.0262 1 1
Schistosoma mansoni hypothetical protein 0.0053 0.1472 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0044 0.1104 0.0987
Schistosoma mansoni hypothetical protein 0.0044 0.1104 0.7501
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0164 0.0165
Plasmodium falciparum pyruvate kinase 0.0037 0.08 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0822 0.0823
Echinococcus granulosus pyruvate kinase 0.0019 0.0066 0.0066
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.092 0.0921
Mycobacterium ulcerans hypothetical protein 0.004 0.092 0.1391
Loa Loa (eye worm) hypothetical protein 0.004 0.092 0.0921
Loa Loa (eye worm) hypothetical protein 0.0033 0.0641 0.0643
Echinococcus granulosus cytochrome P450 2K1 0.0044 0.1104 0.1106
Plasmodium vivax hypothetical protein, conserved 0.004 0.092 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0044 0.1104 0.1732
Loa Loa (eye worm) hypothetical protein 0.004 0.092 0.0921
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.092 0.0793
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0044 0.1104 0.1732
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0044 0.1104 0.1732
Trichomonas vaginalis pyruvate kinase, putative 0.0037 0.08 0.0646
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0641 0.0643
Leishmania major hypothetical protein, conserved 0.004 0.092 0.1391
Chlamydia trachomatis pyruvate kinase 0.0037 0.08 0.5
Echinococcus granulosus pyruvate kinase 0.0019 0.0066 0.0066
Trypanosoma brucei pyruvate kinase 1 0.0037 0.08 0.1171
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0164 0.0165
Trypanosoma brucei pyruvate kinase 1, putative 0.0037 0.08 0.1171
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0641 0.4356
Echinococcus multilocularis 0.0044 0.1104 0.1106
Echinococcus granulosus pyruvate kinase 0.0019 0.0066 0.0066
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0962 0.0811
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.1472 0.1475
Brugia malayi follicle stimulating hormone receptor 0.0256 0.9762 0.978
Brugia malayi Pre-SET motif family protein 0.023 0.87 0.8716
Toxoplasma gondii pyruvate kinase PyK1 0.0037 0.08 0.7068
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0641 0.4356
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.092 0.0768
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.092 0.0768
Loa Loa (eye worm) pyruvate kinase 0.0037 0.08 0.0801
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0044 0.1104 0.1732
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0044 0.1104 0.0987
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.092 0.0793
Echinococcus granulosus dna polymerase eta 0.0021 0.0164 0.0165
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0962 0.0811
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.1104 0.1106
Leishmania major cytochrome p450-like protein 0.0044 0.1104 0.1732
Loa Loa (eye worm) hypothetical protein 0.004 0.092 0.0921
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0164 0.1116
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0962 1
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.08 0.0169
Echinococcus multilocularis pyruvate kinase 0.0029 0.0482 0.0483
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0044 0.1104 0.0987
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.092 0.0793
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.092 0.0793
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0044 0.1104 0.1732
Brugia malayi Inositol-1 0.0041 0.0962 0.0963
Loa Loa (eye worm) hypothetical protein 0.011 0.3779 0.3786
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0962 0.1469
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.092 0.0921
Trypanosoma cruzi cytochrome P450, putative 0.0154 0.5592 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0044 0.1104 0.0987
Plasmodium vivax SET domain protein, putative 0.0033 0.0641 0.6742
Loa Loa (eye worm) pyruvate kinase-PB 0.0026 0.0344 0.0344
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0044 0.1104 0.0987
Mycobacterium ulcerans beta-lactamase 0.004 0.092 0.1391
Loa Loa (eye worm) cytochrome P450 0.0044 0.1104 0.1106
Schistosoma mansoni inositol monophosphatase 0.0041 0.0962 0.6531
Brugia malayi cytochrome P450 0.0044 0.1104 0.1106
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.092 0.6245
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0044 0.1104 0.0987
Loa Loa (eye worm) hypothetical protein 0.004 0.092 0.0921
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0164 0.0165
Brugia malayi Cytochrome P450 family protein 0.0044 0.1104 0.1106
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0962 0.1469
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0044 0.1104 0.0987
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0044 0.1104 0.1732
Onchocerca volvulus 0.004 0.092 0.0297
Mycobacterium tuberculosis Conserved protein 0.004 0.092 0.0793
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0044 0.1104 0.1732
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.092 0.1391
Brugia malayi Pre-SET motif family protein 0.0033 0.0641 0.0643
Echinococcus granulosus pyruvate kinase 0.0037 0.08 0.0801
Schistosoma mansoni survival motor neuron protein 0.0053 0.1472 1
Brugia malayi beta-lactamase 0.004 0.092 0.0921
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0044 0.1104 0.1732
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0164 0.0165
Leishmania major pyruvate kinase 0.0037 0.08 0.1171
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0044 0.1104 0.0987

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 253 uM Inhibition of IL-1-beta-induced ICAM1 expression in human A549 cells ChEMBL. 9917276

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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