Detailed information for compound 1066083

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.398 | Formula: C17H24N4O2
  • H donors: 1 H acceptors: 3 LogP: 1.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)Nc1ncc(c(c1)CN1CCOCC1)C#N)(C)C
  • InChi: 1S/C17H24N4O2/c1-4-17(2,3)16(22)20-15-9-13(14(10-18)11-19-15)12-21-5-7-23-8-6-21/h9,11H,4-8,12H2,1-3H3,(H,19,20,22)
  • InChiKey: ZLNCKCGHGNMTJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References
Rattus norvegicus Cannabinoid CB2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cannabinoid CB2 receptor   360 aa 370 aa 23.8 %
Loa Loa (eye worm) neuropeptide F receptor Cannabinoid CB2 receptor   360 aa 348 aa 24.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 360 aa 23.1 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 389 aa 21.1 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 327 aa 19.6 %
Schistosoma mansoni opsin-like receptor Cannabinoid CB2 receptor   360 aa 314 aa 22.0 %
Echinococcus granulosus allatostatin A receptor Cannabinoid CB2 receptor   360 aa 363 aa 22.9 %
Echinococcus multilocularis allatostatin A receptor Cannabinoid CB2 receptor   360 aa 342 aa 22.8 %
Echinococcus multilocularis neuropeptide receptor Cannabinoid CB2 receptor   360 aa 299 aa 24.7 %
Onchocerca volvulus Phospholipase d-related homolog Cannabinoid CB2 receptor   360 aa 309 aa 23.3 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 297 aa 21.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Cannabinoid CB2 receptor   360 aa 370 aa 23.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 311 aa 20.6 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 330 aa 20.9 %
Echinococcus granulosus neuropeptide receptor Cannabinoid CB2 receptor   360 aa 337 aa 24.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cannabinoid CB2 receptor   360 aa 323 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.064 0.1372
Echinococcus granulosus jumonji domain containing protein 0.004 0.0415 0.0668
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0197 0.6211 1
Loa Loa (eye worm) RNA binding protein 0.0127 0.3626 0.8764
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0119 0.3317 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0662 0.1067
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.2372 0.533
Schistosoma mansoni ap endonuclease 0.0039 0.0364 0.0364
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0045 0.0597 0.0597
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0364 0.1296
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0662 0.0662
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0662 0.1067
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0045 0.0597 0.0962
Brugia malayi jmjC domain containing protein 0.0094 0.241 0.5413
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0363 0.0363
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0223 0.0359
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0119 0.3317 1
Loa Loa (eye worm) TAR-binding protein 0.0127 0.3626 0.8764
Schistosoma mansoni zinc finger protein 0.0039 0.0379 0.0379
Brugia malayi jmjC domain containing protein 0.0039 0.0363 0.0816
Toxoplasma gondii exonuclease III APE 0.0039 0.0364 0.1097
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1697 0.1697
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.0958 0.1543
Loa Loa (eye worm) hypothetical protein 0.0081 0.1934 0.4675
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0662 0.0662
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0364 0.0414
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.064 0.1372
Brugia malayi Bromodomain containing protein 0.0033 0.0174 0.0391
Schistosoma mansoni kinase 0.0047 0.0685 0.0685
Toxoplasma gondii aldehyde dehydrogenase 0.0119 0.3317 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0853 0.3414
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.0958 0.1543
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.0713 0.1148
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0119 0.3327 0.5357
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.2372 1
Brugia malayi mbt repeat family protein 0.0048 0.0713 0.1601
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.0713 0.0713
Brugia malayi hypothetical protein 0.0033 0.0175 0.0393
Loa Loa (eye worm) MBCTL1 0.0055 0.0958 0.2316
Schistosoma mansoni hypothetical protein 0.0036 0.0277 0.0277
Schistosoma mansoni hypothetical protein 0.0173 0.5319 0.5319
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0363 0.0363
Schistosoma mansoni zinc finger protein 0.003 0.0065 0.0065
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.0958 0.1543
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.2372 0.5734
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0194 0.0194
Echinococcus multilocularis peregrin 0.0033 0.0174 0.028
Echinococcus multilocularis tar DNA binding protein 0.0127 0.3626 0.5838
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0364 0.1296
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.2372 1
Toxoplasma gondii LsmAD domain-containing protein 0.0052 0.0853 0.2571
Brugia malayi Bromodomain containing protein 0.0076 0.1755 0.3942
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0874 0.1963
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0119 0.3317 0.534
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0363 0.0585
Schistosoma mansoni ap endonuclease 0.0039 0.0364 0.0364
Loa Loa (eye worm) PHD-finger family protein 0.0041 0.0457 0.1104
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0364 0.1296
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3626 0.3626
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0119 0.3317 0.534
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2372 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0364 0.4269
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0194 0.0312
Echinococcus granulosus tar DNA binding protein 0.0127 0.3626 0.5838
Echinococcus multilocularis geminin 0.0173 0.5319 0.8563
Schistosoma mansoni aldehyde dehydrogenase 0.0119 0.3317 0.3317
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0662 0.0662
Trypanosoma brucei PAB1-binding protein , putative 0.0052 0.0853 0.3414
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0277 0.0447
Echinococcus granulosus methyl CpG binding domain protein 2 0.0034 0.0194 0.0312
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.3317 1
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0713 0.0713
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0662 0.1067
Onchocerca volvulus 0.0048 0.0713 0.3005
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0194 0.0194
Brugia malayi RNA binding protein 0.0127 0.3626 0.8146
Loa Loa (eye worm) hypothetical protein 0.0036 0.0262 0.0634
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0364 0.092
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.0958 0.2152
Echinococcus granulosus geminin 0.0173 0.5319 0.8563
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0853 0.3414
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.2372 0.7096
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2372 1
Loa Loa (eye worm) bromodomain containing protein 0.0035 0.0239 0.0577
Brugia malayi MH2 domain containing protein 0.012 0.3369 0.7568
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3369 0.8143
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.0958 0.0958
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0194 0.0312
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0662 0.1601
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3626 0.3626
Schistosoma mansoni aldehyde dehydrogenase 0.0119 0.3317 0.3317
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0262 0.0589
Plasmodium vivax ataxin-2 like protein, putative 0.0052 0.0853 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.0713 0.3005
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2372 1
Schistosoma mansoni hypothetical protein 0.003 0.0065 0.0065
Trypanosoma brucei polo-like protein kinase 0.0093 0.2372 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.241 0.388
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0364 0.0586
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0364 0.0586
Loa Loa (eye worm) hypothetical protein 0.0052 0.0874 0.2113
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.0713 0.1148
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.3317 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0194 0.0194
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0662 0.1067
Loa Loa (eye worm) hypothetical protein 0.0076 0.176 0.4254
Echinococcus granulosus peregrin 0.0033 0.0174 0.028
Brugia malayi hypothetical protein 0.0052 0.0853 0.1916
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0415 0.0668
Loa Loa (eye worm) hypothetical protein 0.0048 0.0713 0.1723
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0363 0.0878
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0364 0.5
Brugia malayi mbt repeat family protein 0.0048 0.0713 0.1601
Loa Loa (eye worm) hypothetical protein 0.0052 0.0853 0.2061
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0364 0.088
Loa Loa (eye worm) hypothetical protein 0.0141 0.4137 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.0713 0.1148
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0119 0.3327 0.5357
Echinococcus multilocularis zinc finger protein 0.0039 0.0379 0.0611
Brugia malayi hypothetical protein 0.0036 0.0277 0.0623
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0277 0.0277
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2372 1
Schistosoma mansoni hypothetical protein 0.0173 0.5319 0.5319
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.2372 0.382
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3626 0.3626
Leishmania major hypothetical protein, conserved 0.0052 0.0853 0.2423
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.0853 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.0853 1
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.0713 0.1723
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1128 0.2726
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.2372 0.382
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.0713 0.1148
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1581 0.2546
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.2372 0.2372
Loa Loa (eye worm) hypothetical protein 0.0085 0.2074 0.5014
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.241 0.388
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.0958 0.1543
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3626 0.3626
Loa Loa (eye worm) hypothetical protein 0.0055 0.0958 0.2316
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0874 0.1963
Schistosoma mansoni hypothetical protein 0.0041 0.0457 0.0457
Schistosoma mansoni bromodomain containing protein 0.0126 0.3591 0.3591
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0662 0.1488
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0364 0.0818
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.3626 0.8146
Schistosoma mansoni hypothetical protein 0.0036 0.0262 0.0262
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2372 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0277 0.0447
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.2372 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0045 0.0597 0.0962
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0194 0.0194
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.3317 1
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3369 0.8143
Loa Loa (eye worm) hypothetical protein 0.0034 0.0194 0.0469
Schistosoma mansoni tar DNA-binding protein 0.0127 0.3626 0.3626
Loa Loa (eye worm) hypothetical protein 0.0049 0.0757 0.1829
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0874 0.2113
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1581 0.2546
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0364 0.1534
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2372 1
Echinococcus granulosus zinc finger protein 0.0039 0.0379 0.0611
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0713 0.0713
Brugia malayi TAR-binding protein 0.0127 0.3626 0.8146
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0364 0.4269
Giardia lamblia Kinase, PLK 0.0093 0.2372 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0197 0.6211 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0364 0.5
Brugia malayi PHD-finger family protein 0.005 0.0771 0.1732
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.2372 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0034 0.0194 0.0312
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2372 1
Brugia malayi Bromodomain containing protein 0.015 0.4452 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.3626 0.8764

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 200 nM Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry ChEMBL. 19736007
Inhibition (binding) = 11 % Inhibition of [3H]CP55960 binding to human cloned CB1 receptor at 10 uM after 120 mins by scintillation spectroscopy ChEMBL. 19736007
Ki (binding) = 100 nM Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy ChEMBL. 19736007

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.