Detailed information for compound 63003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.456 | Formula: C22H28O3
  • H donors: 0 H acceptors: 2 LogP: 3.48 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC2(C(=C1)CCC1C2C=CC2(C1CC[C@]12CCC(=O)O1)C)C
  • InChi: 1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h6,10,13,16-18H,3-5,7-9,11-12H2,1-2H3/t16?,17?,18?,20?,21?,22-/m1/s1
  • InChiKey: ZRNBRKAVBLAEBQ-RSPKNDIPSA-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
Toxoplasma gondii aspartyl protease ASP1 0.0049 0.0128 0.162
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0114 0.0788 0.9936
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0036 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0115 0.0793 1
Trichomonas vaginalis abcb9, putative 0.0115 0.0793 1
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0114 0.0788 0.728
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0036 0 0.5
Entamoeba histolytica P-glycoprotein-2, putative 0.0115 0.0793 0.0793
Entamoeba histolytica P-glycoprotein-1 0.0115 0.0793 0.0793
Plasmodium vivax aspartyl proteinase, putative 0.0049 0.0128 0.162
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0036 0 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0049 0.0128 0.162
Schistosoma mansoni cathepsin D (A01 family) 0.0143 0.1082 1
Plasmodium falciparum plasmepsin IV 0.0049 0.0128 0.162
Trichomonas vaginalis abcb9, putative 0.0115 0.0793 1
Entamoeba histolytica P-glycoprotein-5 0.0115 0.0793 0.0793
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0115 0.0793 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0056 0.02 0.2524
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0115 0.0793 0.5
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0056 0.02 0.2524
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0115 0.0793 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0056 0.02 0.2524
Echinococcus granulosus multidrug resistance protein 1 0.008 0.0444 0.5606
Echinococcus granulosus multidrug resistance protein 1 0.0115 0.0793 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0529 0.4956 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.008 0.0444 0.5606
Toxoplasma gondii hypothetical protein 0.0056 0.02 0.2524
Trichomonas vaginalis taga, putative 0.0115 0.0793 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0056 0.02 0.2524
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0115 0.0793 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0114 0.0788 0.9936
Loa Loa (eye worm) multidrug resistance protein 3 0.0115 0.0793 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0049 0.0128 0.1187
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0115 0.0793 1
Entamoeba histolytica hypothetical protein 0.0056 0.02 0.02
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0115 0.0793 1
Trichomonas vaginalis hypothetical protein 0.0056 0.02 0.2524
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0056 0.02 0.2524
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0115 0.0793 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0115 0.0793 1
Plasmodium falciparum plasmepsin II 0.0049 0.0128 0.162
Brugia malayi multidrug resistance protein 3 0.0115 0.0793 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0115 0.0793 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0113 0.078 0.9841
Brugia malayi ABC transporter family protein 0.0115 0.0793 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.02 0.2524
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0049 0.0128 0.162
Plasmodium vivax sphingomyelin synthase 2, putative 0.0056 0.02 0.2524
Echinococcus granulosus sphingomyelin synthase protein 1 0.0056 0.02 0.2524
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0114 0.0788 0.9936
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0115 0.0793 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0114 0.0788 0.9936
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0049 0.0128 0.162
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0115 0.0793 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0115 0.0793 1
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0056 0.02 0.2524
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0049 0.0128 0.162
Trichomonas vaginalis ABC transporter, putative 0.0115 0.0793 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0115 0.0793 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0036 0 0.5
Plasmodium falciparum plasmepsin VI 0.0049 0.0128 0.162
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0056 0.02 0.2524
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0115 0.0793 1
Entamoeba histolytica hypothetical protein 0.0056 0.02 0.02
Plasmodium vivax sphingomyelin synthase 1, putative 0.0056 0.02 0.2524
Loa Loa (eye worm) hypothetical protein 0.0056 0.02 0.2524
Echinococcus granulosus multidrug resistance protein 1 0.0115 0.0793 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0115 0.0793 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0115 0.0793 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.02 0.2524
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0115 0.0793 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0036 0 0.5
Schistosoma mansoni smdr2 0.0115 0.0793 0.7328
Loa Loa (eye worm) hypothetical protein 0.0115 0.0793 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0115 0.0793 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0115 0.0793 1
Plasmodium falciparum plasmepsin I 0.0049 0.0128 0.162
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0115 0.0793 1
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0056 0.02 0.2524
Giardia lamblia MRP-like ABC transporter 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.0793 1
Schistosoma mansoni multidrug resistance protein 0.0115 0.0793 0.7328
Echinococcus multilocularis multidrug resistance protein 1 0.0115 0.0793 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0115 0.0793 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0529 0.4956 1
Entamoeba histolytica P-glycoprotein-2 0.0115 0.0793 0.0793
Trypanosoma brucei inositol phosphorylceramide synthase 0.0056 0.02 0.0404
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0115 0.0793 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0115 0.0793 1
Entamoeba histolytica hypothetical protein 0.0056 0.02 0.02
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0115 0.0793 1
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.02 0.2524
Trichomonas vaginalis ABC transporter, putative 0.0115 0.0793 1
Schistosoma mansoni cathepsin D (A01 family) 0.0143 0.1082 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0115 0.0793 0.0793
Leishmania major p-glycoprotein 0.0115 0.0793 0.16
Loa Loa (eye worm) hypothetical protein 0.0049 0.0128 0.162
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0056 0.02 0.2524
Plasmodium falciparum multidrug resistance protein 1 0.0115 0.0793 1
Entamoeba histolytica P-glyco protein 6, putative 0.0115 0.0793 0.0793
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0529 0.4956 1
Echinococcus multilocularis multidrug resistance protein 1 0.0115 0.0793 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0115 0.0793 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0115 0.0793 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0056 0.02 0.2524
Onchocerca volvulus 0.0115 0.0793 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0115 0.0793 1
Trichomonas vaginalis ABC transporter, putative 0.0115 0.0793 1
Echinococcus granulosus multidrug resistance protein 1 0.008 0.0444 0.5606
Trichomonas vaginalis ABC transporter, putative 0.0115 0.0793 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0115 0.0793 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0115 0.0793 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0115 0.0793 1
Schistosoma mansoni multidrug resistance protein 0.0115 0.0793 0.7328
Trichomonas vaginalis abcb9, putative 0.0115 0.0793 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0115 0.0793 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.02 0.2524
Loa Loa (eye worm) hypothetical protein 0.0056 0.02 0.2524
Entamoeba histolytica P-glycoprotein-2 0.0115 0.0793 0.0793
Plasmodium vivax plasmepsin IV, putative 0.0049 0.0128 0.162
Schistosoma mansoni multidrug resistance protein 0.0115 0.0793 0.7328
Giardia lamblia ABC transporter, putative 0.0036 0 0.5
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0036 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0115 0.0793 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0056 0.02 0.2524
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0036 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0114 0.0788 0.9936
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0115 0.0793 0.16
Entamoeba histolytica hypothetical protein 0.0056 0.02 0.02
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0036 0 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0036 0 0.5
Entamoeba histolytica hypothetical membrane-spanning protein 0.0056 0.02 0.02
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0049 0.0128 0.162
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0056 0.02 0.2524
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0036 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0115 0.0793 1
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0529 0.4956 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.078 0.9841
Echinococcus multilocularis multidrug resistance protein 1 0.008 0.0444 0.5606
Trypanosoma brucei ceramide phosphorylethanolamine synthase 0.0056 0.02 0.0404
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0113 0.078 0.9841
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0115 0.0793 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0036 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0115 0.0793 1
Entamoeba histolytica hypothetical protein 0.0056 0.02 0.02
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0056 0.02 0.2524
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0529 0.4956 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0115 0.0793 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.02 0.2524
Schistosoma mansoni spingomyelin synthetase-related 0.0056 0.02 0.185
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0114 0.0788 0.9936
Brugia malayi Sphingomyelin synthase-related 1 0.0056 0.02 0.2524
Echinococcus granulosus multidrug resistance protein 1 0.0115 0.0793 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antagonist activity against Mineralocorticoid receptor was determined after subcutaneous administration in Male Sprague Dawley rats ChEMBL. 3040999
Activity (functional) 0 Agonist activity against Mineralocorticoid receptor was determined after subcutaneous administration in Male Sprague Dawley rats; (+) =positive ChEMBL. 3040999
RBA (binding) = 13 % Relative binding affinity against the androgen receptor in rat renal cytosol using [3H]-DHT as ligand ChEMBL. 3040999
RBA (binding) = 13 % Relative binding affinity against the androgen receptor in rat renal cytosol using [3H]-DHT as ligand ChEMBL. 3040999
RBA (binding) = 53 % Displacement of [3H]-promegestone from progestin receptor of rat uterine cytosol at 0 degree centigrade ChEMBL. 3040999
RBA (binding) = 440 % Relative binding affinity to the rat mineralocorticoid receptor determined in rat renal cytosol using [3]Ald as ligand ChEMBL. 3040999
RBA (binding) = 440 % Relative binding affinity to the rat mineralocorticoid receptor determined in rat renal cytosol using [3]Ald as ligand ChEMBL. 3040999
RBA (binding) = 570 % Relative binding affinity against mineralocorticoid receptor determined in rat renal cytosol using [3]Ald as ligand ChEMBL. 3040999
RBA (binding) = 570 % Relative binding affinity against mineralocorticoid receptor determined in rat renal cytosol using [3]Ald as ligand ChEMBL. 3040999
Relative potency (functional) = 177 Relative potency compared to Aldosterone; Range is 177-1340 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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