Detailed information for compound 1728236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.609 | Formula: C23H45NO2
  • H donors: 2 H acceptors: 2 LogP: 7.73 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(C)C)CO
  • InChi: 1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-22(20-25)21(2)3/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,24,26)/b12-11-/t22-/m1/s1
  • InChiKey: FCFWNUVBSVWFHR-SSSWZJSRSA-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
Schistosoma mansoni hypothetical protein 0.0039 0.0237 0.3391
Echinococcus multilocularis survival motor neuron protein 1 0.0187 0.1939 0.271
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0587 0.8395
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0237 0.3391
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0366 0.1888
Brugia malayi RNA binding protein 0.0069 0.0587 0.3028
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0048 0.0344 0.1776
Brugia malayi TAR-binding protein 0.0069 0.0587 0.3028
Trichomonas vaginalis ABC transporter, putative 0.0031 0.0149 0.3558
Plasmodium vivax sphingomyelin synthase 1, putative 0.0048 0.0344 1
Schistosoma mansoni spingomyelin synthetase-related 0.0048 0.0344 0.4923
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0031 0.0149 0.3558
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0451 0.2324
Echinococcus multilocularis glutamate receptor 2 0.002 0.0016 0.0022
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0033 0.0175 0.0903
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0031 0.0149 0.3558
Echinococcus multilocularis multidrug resistance protein 1 0.0031 0.0149 0.0208
Plasmodium vivax sphingomyelin synthase 2, putative 0.0048 0.0344 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0031 0.0149 0.3558
Loa Loa (eye worm) multidrug resistance protein 3 0.0031 0.0149 0.0768
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0031 0.0149 0.0373
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0587 0.8395
Brugia malayi CHE-14 protein 0.0033 0.0175 0.0903
Trichomonas vaginalis abcb9, putative 0.0031 0.0149 0.3558
Schistosoma mansoni patched 1 0.0033 0.0175 0.2504
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.002 0.0016 0.004
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.002 0.0016 0.004
Loa Loa (eye worm) hypothetical protein 0.0048 0.0344 0.1776
Brugia malayi Niemann-Pick C1 protein precursor 0.0078 0.0685 0.3536
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0641 0.7155 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0031 0.0149 0.3558
Loa Loa (eye worm) hypothetical protein 0.0031 0.0149 0.0768
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0033 0.0172 1
Echinococcus granulosus nmda type glutamate receptor 0.0046 0.0321 0.0803
Loa Loa (eye worm) hypothetical protein 0.0033 0.0175 0.0903
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.1348
Entamoeba histolytica hypothetical protein 0.0039 0.0237 0.009
Schistosoma mansoni hypothetical protein 0.0032 0.0161 0.2306
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0031 0.0145 0.0363
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0031 0.0149 0.0768
Schistosoma mansoni hypothetical protein 0.0032 0.0161 0.2306
Loa Loa (eye worm) hypothetical protein 0.0031 0.0145 0.0748
Loa Loa (eye worm) hypothetical protein 0.0078 0.0685 0.3536
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0031 0.0149 0.3558
Chlamydia trachomatis glutamine binding protein 0.0033 0.0172 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0344 0.1776
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0242 0.1248
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0456 0.503 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0031 0.0149 0.3558
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0366 0.1888
Toxoplasma gondii hypothetical protein 0.0048 0.0344 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0048 0.0344 0.1776
Entamoeba histolytica hypothetical protein 0.0048 0.0344 0.0198
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0366 0.5233
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0456 0.503 1
Echinococcus granulosus Niemann Pick C1 protein 0.0111 0.1069 0.2679
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis hypothetical protein 0.0048 0.0344 1
Schistosoma mansoni hypothetical protein 0.0038 0.0229 0.3281
Echinococcus granulosus tar DNA binding protein 0.0069 0.0587 0.1471
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0033 0.0172 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0366 0.5233
Schistosoma mansoni multidrug resistance protein 0.0031 0.0149 0.2129
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.002 0.0016 0.004
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0048 0.0344 1
Echinococcus granulosus Protein patched homolog 1 0.0033 0.0175 0.0439
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0587 0.3028
Entamoeba histolytica hypothetical membrane-spanning protein 0.0048 0.0344 0.0198
Echinococcus granulosus neuropeptide receptor A26 0.0366 0.399 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0456 0.503 1
Schistosoma mansoni hypothetical protein 0.0032 0.0161 0.2306
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0031 0.0149 0.3558
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0079 0.0699 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0456 0.503 0.5
Echinococcus granulosus sphingomyelin synthase protein 1 0.0048 0.0344 0.0863
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0451 0.2324
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0031 0.0149 0.0373
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0237 0.0331
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0587 0.0821
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0587 0.8395
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0344 1
Entamoeba histolytica hypothetical protein 0.0039 0.0237 0.009
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0344 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0031 0.0149 0.3558
Brugia malayi hypothetical protein 0.0187 0.1939 1
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0048 0.0344 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0366 0.0511
Echinococcus granulosus sterol regulatory element binding protein 0.0033 0.0175 0.0439
Schistosoma mansoni survival motor neuron protein 0.0038 0.0229 0.3281
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.002 0.0016 0.004
Schistosoma mansoni glutamate receptor NMDA 0.002 0.0016 0.023
Loa Loa (eye worm) hypothetical protein 0.0048 0.0344 0.1776
Onchocerca volvulus 0.0038 0.0229 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.0149 0.0208
Loa Loa (eye worm) hypothetical protein 0.0031 0.0149 0.0768
Brugia malayi Sphingomyelin synthase-related 1 0.0048 0.0344 0.1776
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0046 0.0321 0.0448
Entamoeba histolytica hypothetical protein 0.0048 0.0344 0.0198
Echinococcus granulosus multidrug resistance protein 1 0.0031 0.0149 0.0373
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0587 0.3028
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0587 0.3028
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0366 0.0917
Echinococcus multilocularis multidrug resistance protein 1 0.0031 0.0149 0.0208
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0033 0.0172 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0022 0.0041 0.0103
Schistosoma mansoni smdr2 0.0031 0.0149 0.2129
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0587 0.8395
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0048 0.0344 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0366 0.0511
Entamoeba histolytica hypothetical protein 0.0048 0.0344 0.0198
Echinococcus multilocularis nmda type glutamate receptor 0.0046 0.0321 0.0448
Brugia malayi multidrug resistance protein 3 0.0031 0.0149 0.0768
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0033 0.0172 1
Schistosoma mansoni multidrug resistance protein 0.0031 0.0149 0.2129
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0237 0.0594
Echinococcus multilocularis Niemann Pick C1 protein 0.0078 0.0685 0.0958
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0344 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0451 0.2324
Brugia malayi hypothetical protein 0.0039 0.0237 0.1223
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.0149 0.0208
Loa Loa (eye worm) hypothetical protein 0.0057 0.0451 0.2324
Echinococcus granulosus expressed conserved protein 0.0073 0.0631 0.1582
Brugia malayi ABC transporter family protein 0.0031 0.0149 0.0768
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0344 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis ABC transporter, putative 0.0031 0.0149 0.3558
Echinococcus multilocularis expressed conserved protein 0.0073 0.0631 0.0882
Trichomonas vaginalis abcb9, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0031 0.0149 0.3558
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0048 0.0344 0.1776
Echinococcus multilocularis Niemann Pick C1 protein 0.0111 0.1069 0.1494
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0031 0.0149 0.0373
Echinococcus multilocularis protein dispatched 1 0.0038 0.0229 0.0321
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.002 0.0016 0.0022
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0031 0.0149 0.3558
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.002 0.0016 0.0022
Echinococcus multilocularis neuropeptide receptor A26 0.0366 0.399 0.5577
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.0149 0.0208
Trichomonas vaginalis abcb9, putative 0.0031 0.0149 0.3558
Loa Loa (eye worm) hypothetical protein 0.0048 0.0344 0.1776
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0031 0.0149 0.3558
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0031 0.0149 0.0373
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0031 0.0149 0.3558
Trichomonas vaginalis taga, putative 0.0031 0.0149 0.3558
Echinococcus granulosus neuropeptide s receptor 0.0366 0.399 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0366 0.0917
Entamoeba histolytica hypothetical protein 0.0048 0.0344 0.0198
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0048 0.0344 0.1776
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0175 0.4423
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0031 0.0149 0.3558
Schistosoma mansoni multidrug resistance protein 0.0031 0.0149 0.2129
Echinococcus granulosus multidrug resistance protein 1 0.0031 0.0149 0.0373
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.0149 0.0208
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.002 0.0016 0.0022
Echinococcus multilocularis ATP binding cassette sub family B 0.0031 0.0145 0.0203
Echinococcus multilocularis neuropeptide s receptor 0.0366 0.399 0.5577
Trichomonas vaginalis ABC transporter, putative 0.0031 0.0149 0.3558
Loa Loa (eye worm) RNA binding protein 0.0069 0.0587 0.3028
Loa Loa (eye worm) hypothetical protein 0.0187 0.1939 1
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0048 0.0344 0.0481
Loa Loa (eye worm) hypothetical protein 0.0048 0.0344 0.1776
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0078 0.0685 0.0545
Echinococcus granulosus multidrug resistance protein 1 0.0031 0.0149 0.0373
Echinococcus granulosus Niemann Pick C1 protein 0.0078 0.0685 0.1718
Entamoeba histolytica hypothetical protein 0.0039 0.0237 0.009
Loa Loa (eye worm) hypothetical protein 0.0039 0.0242 0.1248
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.002 0.0016 0.0022
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0031 0.0149 0.3558
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0033 0.0172 0.5
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0344 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0038 0.0229 0.1183
Echinococcus granulosus multidrug resistance protein 1 0.0022 0.0041 0.0103
Trichomonas vaginalis ABC transporter, putative 0.0031 0.0149 0.3558
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0031 0.0149 0.0208
Echinococcus granulosus survival motor neuron protein 1 0.0187 0.1939 0.4858
Schistosoma mansoni hypothetical protein 0.0032 0.0161 0.2306
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0587 0.8395
Schistosoma mansoni hypothetical protein 0.0039 0.0242 0.3461
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0031 0.0149 0.3558
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0366 0.5233
Echinococcus multilocularis sterol regulatory element binding protein 0.0033 0.0175 0.0245
Entamoeba histolytica hypothetical protein 0.0048 0.0344 0.0198
Loa Loa (eye worm) hypothetical protein 0.0048 0.0344 0.1776
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0048 0.0344 0.1776
Echinococcus multilocularis multidrug resistance protein 1 0.0022 0.0041 0.0057
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0456 0.503 1
Echinococcus granulosus glutamate receptor 2 0.002 0.0016 0.004
Entamoeba histolytica hypothetical protein 0.0039 0.0237 0.009
Echinococcus multilocularis protein patched 0.0033 0.0175 0.0245

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -7.31 % Antiobesity activity in Sabra mouse assessed as reduction in body weight at 1 mg/kg, ip administered on day 0, 10, 11, 12, 24, 29 measured on day 39 relative to control ChEMBL. 23384387
Activity (binding) = 2 % Binding affinity to human recombinant PPARalpha expressed in Escherichia coli at 10 uM for 16 hrs by spectrofluorimetric analysis relative to control ChEMBL. 23384387
Inhibition (binding) = 1 % Displacement of [3H]resiniferatoxin from TRPV1 receptor in Wistar rat spinal cord at 10 uM relative to control ChEMBL. 23384387
Inhibition (binding) = 14 % Inhibition of rat brain FAAH using [3H]anandamide as substrate at 10 uM preincubated for 15 mins before substrate addition relative to control ChEMBL. 23384387
Inhibition (binding) = 18 % Displacement of [3H]WIN-55,212-2 from human recombinant CB2 receptor expressed in CHO-K1 cells at 10 uM relative to control ChEMBL. 23384387
Inhibition (binding) = 35 % Displacement of [3H]SR141716A from human CB1 receptor expressed in rat Chem-1 cell membrane at 10 uM relative to control ChEMBL. 23384387

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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