Detailed information for compound 210716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 284.35 | Formula: C18H20O3
  • H donors: 1 H acceptors: 3 LogP: 1.85 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1=C(C)C2=CC=C3C(C2=CC1=O)(C)CCC(=O)C3(C)C
  • InChi: 1S/C18H20O3/c1-10-11-5-6-14-17(2,3)15(20)7-8-18(14,4)12(11)9-13(19)16(10)21/h5-6,9,21H,7-8H2,1-4H3
  • InChiKey: WGLJVVLOYIJLOY-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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0694 0.0893
Plasmodium vivax calpain, putative 0.0019 0.0164 0.052
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0373 0.7263 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.1844 0.2371
Echinococcus multilocularis solute carrier family 22 0.0014 0.0072 0.0093
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.1844 0.2371
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0115 0.2088 0.2804
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0164 0.0457
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0258 0.4957 1
Trypanosoma cruzi hexose transporter, putative 0.0032 0.0422 0.1733
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0295 0.038
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0079 0.1359 0.467
Echinococcus multilocularis solute carrier family 22 0.0014 0.0072 0.0093
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0018 0.0151 0.011
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0164 0.0457
Brugia malayi Calcitonin receptor-like protein seb-1 0.0162 0.3039 0.2988
Trichomonas vaginalis sugar transporter, putative 0.0032 0.0422 0.0486
Trichomonas vaginalis glucose transporter, putative 0.0032 0.0422 0.0486
Echinococcus multilocularis synaptic vesicle 2 protein 0.0014 0.0072 0.0093
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0179 0.338 0.46
Trypanosoma cruzi hexose transporter, putative 0.0032 0.0422 0.1733
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 0.1132 0.389
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0163 0.3043 0.3914
Loa Loa (eye worm) calpain 5 0.0019 0.0164 0.0093
Trypanosoma brucei glucose transporter, putative 0.0032 0.0422 0.1733
Trichomonas vaginalis sugar transporter, putative 0.0032 0.0422 0.0486
Loa Loa (eye worm) hypothetical protein 0.0111 0.2008 0.195
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0164 0.0457
Trypanosoma brucei glucose transporter 2A 0.0032 0.0422 0.1733
Trypanosoma cruzi kinesin, putative 0.0019 0.0164 0.0457
Schistosoma mansoni serine-rich repeat protein 0.0084 0.1466 0.5039
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0164 0.0457
Echinococcus granulosus synaptic vesicle 2 protein 0.0014 0.0072 0.0093
Echinococcus multilocularis solute carrier family 22 0.0014 0.0072 0.0093
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0373 0.7263 1
Trypanosoma brucei glucose transporter, putative 0.0032 0.0422 0.1733
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0164 0.0457
Trypanosoma cruzi kinesin, putative 0.0019 0.0164 0.0457
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0295 0.038
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0813 0.1045
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0164 0.0565
Loa Loa (eye worm) hypothetical protein 0.051 1 1
Schistosoma mansoni glucose transport protein 0.0103 0.1844 0.6336
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0373 0.7263 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0373 0.7263 1
Schistosoma mansoni hypothetical protein 0.0103 0.1844 0.6336
Echinococcus granulosus solute carrier family 22 0.0014 0.0072 0.0093
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.1844 0.2371
Echinococcus multilocularis hypothetical protein 0.0019 0.0164 0.0211
Echinococcus multilocularis solute carrier family 22 0.0014 0.0072 0.0093
Echinococcus granulosus solute carrier family 22 0.0014 0.0072 0.0093
Schistosoma mansoni sugar transporter 0.0014 0.0072 0.0248
Trypanosoma brucei glucose transporter, putative 0.0032 0.0422 0.1733
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0064 0.1066 0.3664
Schistosoma mansoni calpain (C02 family) 0.0019 0.0164 0.0565
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0164 0.0457
Echinococcus multilocularis calpain family protein 1, d 0.0045 0.0684 0.088
Trichomonas vaginalis sugar transporter, putative 0.0032 0.0422 0.0486
Leishmania major kinesin, putative 0.0019 0.0164 0.0457
Loa Loa (eye worm) hypothetical protein 0.0179 0.338 0.3332
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.1844 0.2371
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0373 0.7263 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0357 0.6951 0.8942
Onchocerca volvulus 0.0045 0.0684 0.0851
Echinococcus granulosus General substrate transporter 0.0088 0.1554 0.1999
Echinococcus multilocularis calpain 5 0.0019 0.0164 0.0211
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0694 0.0893
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0103 0.1844 0.2371
Trypanosoma cruzi hypothetical protein, conserved 0.0115 0.2088 1
Trypanosoma brucei kinesin, putative 0.0019 0.0164 0.0457
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.1844 0.2463
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0694 0.2385
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0018 0.0151 0.5
Trypanosoma brucei antigen, putative 0.0019 0.0164 0.0457
Schistosoma mansoni hypothetical protein 0.0051 0.0813 0.2793
Brugia malayi calpain family protein 1 0.0064 0.1066 0.1001
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0162 0.3039 0.2988
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0156 0.291 1
Loa Loa (eye worm) calpain family protein 1 0.0064 0.1066 0.1001
Schistosoma mansoni glucose transport protein 0.0103 0.1844 0.6336
Echinococcus multilocularis calpain 7 (C02 family) 0.0019 0.0164 0.0211
Loa Loa (eye worm) hypothetical protein 0.0064 0.1066 0.1001
Echinococcus granulosus Sugar transporter ERD6 protein 0.0014 0.0072 0.0093
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0164 0.0457
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0067 0.1132 0.1456
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0019 0.0164 0.0457
Brugia malayi N-terminal motif family protein 0.0179 0.338 0.3332
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0164 0.0457
Loa Loa (eye worm) hypothetical protein 0.0045 0.0684 0.0616
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0164 0.0457
Echinococcus granulosus calpain A 0.0067 0.1132 0.1456
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0018 0.0151 0.5
Schistosoma mansoni hypothetical protein 0.0051 0.0813 0.2793
Brugia malayi calpain 7 0.0019 0.0164 0.0093
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0373 0.7263 1
Echinococcus granulosus calpain A 0.0019 0.0164 0.0211
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0018 0.0151 0.0162
Leishmania major glucose transporter, lmgt1 0.0032 0.0422 0.1733
Trypanosoma cruzi hexose transporter 0.0032 0.0422 0.1733
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0164 0.0457
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0295 0.038
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.0422 0.1733
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0422 0.0486
Loa Loa (eye worm) hypothetical protein 0.0072 0.1226 0.1162
Schistosoma mansoni calpain C (C02 family) 0.0019 0.0164 0.0565
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0813 0.1045
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0164 0.0457
Schistosoma mansoni sugar transporter 0.0014 0.0072 0.0248
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.0422 0.1733
Echinococcus granulosus calpain 7 C02 family 0.0019 0.0164 0.0211
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0014 0.0072 0.5
Leishmania major glucose transporter, lmgt2 0.0032 0.0422 0.1733
Schistosoma mansoni sugar transporter 0.0014 0.0072 0.0248
Echinococcus granulosus voltage dependent calcium channel subunit 0.0357 0.6951 0.8942
Echinococcus granulosus solute carrier family 22 0.0014 0.0072 0.0093
Schistosoma mansoni Mername-AA248 (C02 family) 0.0019 0.0164 0.0565
Trypanosoma cruzi hexose transporter, putative 0.0032 0.0422 0.1733
Schistosoma mansoni sugar transporter 0.0014 0.0072 0.0248
Schistosoma mansoni hypothetical protein 0.0084 0.1466 0.5039
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.1844 0.2371
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0164 0.0457
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0373 0.7263 0.7243
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0422 0.0486
Plasmodium vivax hexose transporter 0.0103 0.1844 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0373 0.7263 1
Schistosoma mansoni hypothetical protein 0.0051 0.0813 0.2793
Echinococcus granulosus GPCR family 2 0.0051 0.0813 0.1045
Brugia malayi Sugar transporter family protein 0.0103 0.1844 0.1784
Schistosoma mansoni nuclear transcription factor X-box binding 1 (nfx1) 0.0014 0.0072 0.0248
Trypanosoma brucei glucose transporter, putative 0.0032 0.0422 0.1733
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0694 0.0893
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.1844 0.2371
Trypanosoma brucei glucose transporter, putative 0.0032 0.0422 0.1733
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0373 0.7263 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0018 0.0151 0.5
Loa Loa (eye worm) calpain 0.0019 0.0164 0.0093
Schistosoma mansoni hypothetical protein 0.0051 0.0813 0.2793
Trypanosoma cruzi hexose transporter, putative 0.0017 0.0132 0.0296
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0164 0.0457
Loa Loa (eye worm) sugar transporter 0.0103 0.1844 0.1784
Onchocerca volvulus 0.0373 0.7263 1
Schistosoma mansoni hypothetical protein 0.0111 0.2008 0.6903
Trypanosoma brucei glucose transporter 1E 0.0032 0.0422 0.1733
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0813 0.0746
Loa Loa (eye worm) hypothetical protein 0.0064 0.1066 0.1001
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0813 0.0746
Echinococcus multilocularis Sugar transporter ERD6 protein 0.0014 0.0072 0.0093
Trypanosoma brucei glucose transporter, putative 0.0032 0.0422 0.1733
Brugia malayi calpain family protein 1 0.0064 0.1066 0.1001
Schistosoma mansoni glucose transport protein 0.0103 0.1844 0.6336
Leishmania major glucose transporter/membrane transporter D2, putative 0.0032 0.0422 0.1733
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0813 0.0746
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0399 0.7774 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0813 0.0746
Echinococcus granulosus voltage dependent calcium channel subunit 0.0163 0.3043 0.3914
Trichomonas vaginalis glucose transporter, putative 0.0032 0.0422 0.0486
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.1844 0.2371
Echinococcus granulosus calpain 0.0019 0.0164 0.0211
Trypanosoma brucei glucose transporter, putative 0.0032 0.0422 0.1733
Echinococcus granulosus solute carrier family 22 0.0014 0.0072 0.0093
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0694 0.0626
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0694 0.2385
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0115 0.2088 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0164 0.0457
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0164 0.0457
Brugia malayi calpain 5 0.0019 0.0164 0.0093
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0067 0.1132 0.1456
Leishmania major glucose transporter, lmgt3 0.0032 0.0422 0.1733
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0694 0.0893
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0694 0.0626
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0164 0.0457
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.0422 0.1733
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0164 0.0457
Echinococcus multilocularis calpain A 0.0067 0.1132 0.1456
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0694 0.2385
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 0.1132 0.389
Echinococcus multilocularis General substrate transporter 0.0088 0.1554 0.1999
Echinococcus multilocularis calpain 0.0019 0.0164 0.0211
Toxoplasma gondii facilitative glucose transporter GT1 0.0103 0.1844 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0115 0.2088 0.2804
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0373 0.7263 0.7243
Plasmodium falciparum hexose transporter 0.0103 0.1844 1
Brugia malayi latrophilin 2 splice variant baaae 0.0111 0.2008 0.195
Trypanosoma cruzi hypothetical protein, conserved 0.0115 0.2088 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0399 0.7774 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0373 0.7263 1
Brugia malayi Cache domain containing protein 0.0072 0.1226 0.1162
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0019 0.0164 0.0457
Echinococcus granulosus calpain 5 0.0019 0.0164 0.0211
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0164 0.0565
Loa Loa (eye worm) calpain family protein 1 0.0045 0.0684 0.0616
Leishmania major hypothetical protein, conserved 0.0115 0.2088 1
Trypanosoma brucei glucose transporter, putative 0.0032 0.0422 0.1733
Chlamydia trachomatis glutamine binding protein 0.0018 0.0151 0.5
Echinococcus multilocularis GPCR, family 2 0.0051 0.0813 0.1045
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0373 0.7263 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0684 0.0616
Schistosoma mansoni glucose transporter 0.0014 0.0072 0.0248

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 80 nM Compound was tested for inhibitory activity against LPS-stimulated IL-1 beta release from human monocytes; 80-700 ChEMBL. 9934491
IC50 (functional) = 80 nM Compound was tested for inhibitory activity against LPS-stimulated IL-1 beta release from human monocytes; 80-700 ChEMBL. 9934491

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9934491

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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