Detailed information for compound 62802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.445 | Formula: C21H28O3
  • H donors: 1 H acceptors: 3 LogP: 2.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(=O)C1CCC2C1(C)C=CC1C2CCC2=CC(=O)CCC12C
  • InChi: 1S/C21H28O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h8,10-11,15-18,22H,3-7,9,12H2,1-2H3
  • InChiKey: PQNWXGPSXYSRRL-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 tyrosine protein kinase Src42A 0.0037 0.0383 0.0383
Schistosoma mansoni serine/threonine protein kinase 0.0023 0.0155 0.0155
Echinococcus multilocularis Rac GTPase activating protein 1 0.0023 0.0155 0.0155
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0269 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0094 0.0094
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0023 0.0155 0.0155
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.003 0.0269 0.0178
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0023 0.0155 0.0155
Echinococcus granulosus tyrosine protein kinase Src42A 0.0046 0.0516 0.0516
Loa Loa (eye worm) TK protein kinase 0.0042 0.0451 0.0363
Brugia malayi SRC-1 0.0046 0.0516 0.0535
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0046 0.0516 0.0516
Leishmania major hypothetical protein, conserved 0.003 0.0269 1
Brugia malayi diacylglycerol kinase 0.0023 0.0155 0.0161
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0046 0.0516 0.0516
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0046 0.0516 0.0516
Echinococcus granulosus Rac GTPase activating protein 1 0.0023 0.0155 0.0155
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0027 0.0222 0.0222
Schistosoma mansoni unc-13 (munc13) 0.0023 0.0155 0.0155
Schistosoma mansoni serine/threonine protein kinase 0.0023 0.0155 0.0155
Echinococcus granulosus tyrosine protein kinase Blk 0.0042 0.0451 0.0451
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0652 0.0567
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0269 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0046 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0269 1
Echinococcus granulosus tyrosine kinase 0.0042 0.0451 0.0451
Schistosoma mansoni protein kinase C mu 0.0023 0.0155 0.0155
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0046 0.0516 0.0516
Schistosoma mansoni serine/threonine protein kinase 0.0023 0.0155 0.0155
Brugia malayi Pleckstrin Homology Domain 0.0023 0.0155 0.0161
Brugia malayi protein kinase C3,putative 0.0023 0.0155 0.0161
Entamoeba histolytica hypothetical protein 0.0043 0.047 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0652 0.0652
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0094 0.0094
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0023 0.0155 0.0062
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0094 0.0094
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0023 0.0155 0.0155
Loa Loa (eye worm) raf kinase 0.0648 0.9932 1
Schistosoma mansoni serine/threonine protein kinase 0.0023 0.0155 0.0155
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.037 0.5591 0.5588
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0516 0.0516
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Echinococcus granulosus protein kinase c iota type 0.0023 0.0155 0.0155
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0046 0.0516 0.0516
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0023 0.0155 0.0161
Schistosoma mansoni serine/threonine protein kinase 0.0023 0.0155 0.0155
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0652 0.0652
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0023 0.0155 0.0155
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.001 0.001
Echinococcus granulosus Protein kinase C brain isozyme 0.0023 0.0155 0.0155
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0652 0.0652
Schistosoma mansoni diacylglycerol kinase theta 0.0023 0.0155 0.0155
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0269 1
Schistosoma mansoni serine/threonine protein kinase 0.0653 1 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0023 0.0155 0.0062
Echinococcus multilocularis N chimaerin 0.0027 0.0222 0.0222
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0046 0.0516 0.0516
Echinococcus multilocularis raf serine:threonine protein kinase 0.0653 1 1
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0027 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Brugia malayi protein-tyrosine kinase 0.0042 0.0451 0.0468
Echinococcus granulosus N chimaerin 0.0027 0.0222 0.0222
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0094 0.0094
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0046 0.0516 0.0516
Schistosoma mansoni tyrosine kinase 0.0046 0.0516 0.0516
Brugia malayi isocitrate dehydrogenase 0.0019 0.0094 0.0098
Echinococcus multilocularis myotubularin protein 13 0.0023 0.0155 0.0155
Brugia malayi hypothetical protein 0.0043 0.047 0.0487
Echinococcus granulosus tyrosine protein kinase HCK 0.0037 0.0385 0.0385
Brugia malayi Protein kinase domain containing protein 0.0023 0.0155 0.0161
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Schistosoma mansoni unc-13 (munc13) 0.0025 0.0191 0.0191
Brugia malayi diacylglycerol kinase 0.0023 0.0155 0.0161
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0094 0.0098
Brugia malayi Protein kinase c protein 2 0.0023 0.0155 0.0161
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0652 0.0652
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0269 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Brugia malayi RhoGEF domain containing protein 0.0023 0.0155 0.0161
Echinococcus multilocularis protein kinase c iota type 0.0023 0.0155 0.0155
Schistosoma mansoni rac gtpase activating protein 0.0023 0.0155 0.0155
Echinococcus granulosus geminin 0.0202 0.2956 0.2956
Schistosoma mansoni protein kinase C 0.0023 0.0155 0.0155
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0027 0.0222 0.0222
Brugia malayi RhoGAP domain containing protein 0.0023 0.0155 0.0161
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0269 1
Echinococcus granulosus protein kinase c eta type 0.0023 0.0155 0.0155
Entamoeba histolytica hypothetical protein 0.0043 0.047 1
Schistosoma mansoni protein kinase C mu 0.0023 0.0155 0.0155
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0094 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Echinococcus multilocularis geminin 0.0202 0.2956 0.2956
Schistosoma mansoni vav2 0.0027 0.0222 0.0222
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0652 0.0676
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0516 0.0516
Schistosoma mansoni tyrosine kinase 0.0046 0.0516 0.0516
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0211 0.3094 1
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0023 0.0155 0.0062
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0023 0.0155 0.0155
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0027 0.0222 0.013
Brugia malayi RhoGAP domain containing protein 0.0027 0.0222 0.023
Entamoeba histolytica hypothetical protein 0.0043 0.047 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Echinococcus multilocularis tyrosine protein kinase Srms 0.0042 0.0451 0.0451
Entamoeba histolytica protein kinase, putative 0.0037 0.0385 0.7294
Echinococcus multilocularis unc 13 (munc13) 0.0023 0.0155 0.0155
Schistosoma mansoni hypothetical protein 0.0202 0.2956 0.2956
Loa Loa (eye worm) RasGEF domain-containing protein 0.0023 0.0155 0.0062
Toxoplasma gondii diacylglycerol kinase, putative 0.0023 0.0155 0.0203
Schistosoma mansoni diacylglycerol kinase theta 0.0023 0.0155 0.0155
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0516 0.0516
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0516 0.0516
Brugia malayi hypothetical protein 0.0019 0.0103 0.0107
Entamoeba histolytica hypothetical protein 0.0043 0.047 1
Brugia malayi protein kinase C II. 0.0023 0.0155 0.0161
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0046 0.0516 0.0516
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0094 0.0094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0652 0.0652
Loa Loa (eye worm) TK protein kinase 0.0037 0.0385 0.0295
Schistosoma mansoni hypothetical protein 0.0023 0.0155 0.0155
Echinococcus granulosus myotubularin protein 13 0.0023 0.0155 0.0155
Brugia malayi Raf kinase 0.063 0.9645 1
Echinococcus multilocularis Diacylglycerol kinase theta 0.0023 0.0155 0.0155
Brugia malayi Pax transcription factor protein 2 0.0287 0.4282 0.444
Echinococcus granulosus Diacylglycerol kinase theta 0.0023 0.0155 0.0155
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0094 0.0094
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0094 0.0094
Echinococcus multilocularis tyrosine protein kinase Blk 0.0042 0.0451 0.0451
Schistosoma mansoni hypothetical protein 0.0202 0.2956 0.2956
Schistosoma mansoni atypical protein kinase C 0.0023 0.0155 0.0155
Brugia malayi C1-like domain containing protein 0.0023 0.0155 0.0161
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.0383 0.0383
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0023 0.0155 0.0062
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0652 0.0652
Loa Loa (eye worm) SRC-1 0.0046 0.0516 0.0429
Echinococcus granulosus protein kinase c epsilon type 0.0023 0.0155 0.0155
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0451 0.0451
Brugia malayi Ras association domain family 1 isoform A 0.0023 0.0155 0.0161
Onchocerca volvulus 0.0287 0.4282 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0046 0.0516 0.0516
Echinococcus granulosus unc 13 munc13 0.0023 0.0155 0.0155
Echinococcus multilocularis protein kinase c epsilon type 0.0023 0.0155 0.0155
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0042 0.0451 0.0451
Loa Loa (eye worm) pax transcription factor protein 2 0.0287 0.4282 0.4257
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0027 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0023 0.0155 0.0062
Echinococcus multilocularis protein kinase c eta type 0.0023 0.0155 0.0155
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0269 0.0584
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Echinococcus multilocularis tyrosine protein kinase HCK 0.0037 0.0385 0.0385
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0652 0.0652
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0023 0.0155 0.0062
Brugia malayi Variant SH3 domain containing protein 0.0027 0.0222 0.023
Brugia malayi hypothetical protein 0.003 0.0269 0.0279
Schistosoma mansoni hypothetical protein 0.0043 0.047 0.047
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.047 0.047
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.001 0.001

Activities

Activity type Activity value Assay description Source Reference
RBA (binding) = 150 Relative binding affinity against Mineralocorticoid receptor in Male Sprague-Dawley rats ChEMBL. 3040999
RBA (binding) = 150 Relative binding affinity against Mineralocorticoid receptor in Male Sprague-Dawley rats ChEMBL. 3040999
Relative activity (functional) = 1 In vivo relative Mineralocorticoid activity in Male Sprague-Dawley rats ChEMBL. 3040999
Relative activity (functional) = 1 In vivo relative Mineralocorticoid activity in Male Sprague-Dawley rats ChEMBL. 3040999

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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