Detailed information for compound 508914

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 275.308 | Formula: C16H13N5
  • H donors: 0 H acceptors: 4 LogP: 3.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCn1nnnc1Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C16H13N5/c17-10-11-21-16(18-19-20-21)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,11-12H2
  • InChiKey: YWSAFROOEKQCKZ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References
Homo sapiens diacylglycerol lipase, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Onchocerca volvulus Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania major hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Loa Loa (eye worm) lipase Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Brugia malayi Lipase family protein Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania donovani Lipase (class 3), putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei gambiense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus granulosus sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115

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
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0883
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.0852 0.1384
Mycobacterium leprae Probable lipase LipE 0.0069 0.0369 0.5
Mycobacterium ulcerans hypothetical protein 0.0069 0.0369 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0069 0.0369 0.0883
Toxoplasma gondii ABC1 family protein 0.0069 0.0369 0.5
Loa Loa (eye worm) lipase 0.0173 0.3053 0.7309
Brugia malayi beta-lactamase family protein 0.0069 0.0369 0.0883
Trichomonas vaginalis lipase containing protein, putative 0.0173 0.3053 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0069 0.0369 0.0599
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0173 0.3053 0.8743
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0088 0.0852 0.244
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0069 0.0369 0.0599
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0088 0.0852 0.244
Brugia malayi beta-lactamase 0.0069 0.0369 0.0883
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.0852 0.1384
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0088 0.0852 0.204
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.019 0.3492 1
Mycobacterium ulcerans lipase LipD 0.0069 0.0369 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0069 0.0369 0.1056
Brugia malayi beta-lactamase family protein 0.0069 0.0369 0.0883
Trypanosoma brucei lipase domain protein, putative 0.0173 0.3053 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0883
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0069 0.0369 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0088 0.0852 0.204
Trypanosoma brucei lipase domain protein, putative 0.0173 0.3053 1
Leishmania major hypothetical protein, conserved 0.0173 0.3053 1
Mycobacterium ulcerans beta-lactamase 0.0069 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0883
Loa Loa (eye worm) beta-lactamase 0.0069 0.0369 0.0883
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0173 0.3053 0.8743
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0883
Plasmodium vivax hypothetical protein, conserved 0.0069 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0883
Schistosoma mansoni hypothetical protein 0.0293 0.6157 1
Onchocerca volvulus 0.0173 0.3053 1
Mycobacterium ulcerans esterase/lipase LipP 0.0069 0.0369 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.0852 0.1384
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.3053 1
Brugia malayi Lipase family protein 0.0173 0.3053 0.7309
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0088 0.0852 0.244
Brugia malayi follicle stimulating hormone receptor 0.0216 0.4177 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0883
Mycobacterium leprae conserved hypothetical protein 0.0069 0.0369 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0088 0.0852 0.244
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0216 0.4177 1
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.3053 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0069 0.0369 0.0883
Echinococcus granulosus endonuclease exonuclease phosphatase 0.019 0.3492 1
Trichomonas vaginalis lipase containing protein, putative 0.0173 0.3053 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0069 0.0369 0.1056

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 26.3 uM Agonist activity at rat TRPA1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux ChEMBL. 18424134
EC50 (functional) = 26.3 uM Agonist activity at rat TRPA1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux ChEMBL. 18424134
EC50 (functional) > 100 uM Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux ChEMBL. 18424134
EC50 (functional) > 100 uM Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux ChEMBL. 18424134
Efficacy (functional) = 5.4 % Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux at 10 uM relative to ionomycin ChEMBL. 18424134
Efficacy (functional) = 5.4 % Agonist activity at human TRPV1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux at 10 uM relative to ionomycin ChEMBL. 18424134
Efficacy (functional) = 83.2 % Agonist activity at rat TRPA1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux at 100 uM relative to mustard oil ChEMBL. 18424134
Efficacy (functional) = 83.2 % Agonist activity at rat TRPA1 channel expressed in human HEK293 cells assessed as elevation in intracellular calcium flux at 100 uM relative to mustard oil ChEMBL. 18424134
IC50 (binding) > 10 uM Inhibition of human MAGL mediated [14C]2-AG hydrolysis in COS cell ChEMBL. 18424134
IC50 (binding) > 10 uM Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell ChEMBL. 18424134
IC50 (binding) > 10 uM Inhibition of human DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG in COS cell ChEMBL. 18424134
IC50 (functional) = 24.8 uM Inhibition of [14C]anandamide uptake in rat RBL-2H3 ChEMBL. 18424134
IC50 (binding) > 50 uM Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis ChEMBL. 18424134
IC50 (binding) > 50 uM Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis ChEMBL. 18424134
Ki (binding) > 10 uM Binding affinity to human CB1 receptor expressed in COS cells ChEMBL. 18424134
Ki (binding) > 10 uM Binding affinity to human CB2 receptor expressed in COS cells ChEMBL. 18424134
Ki (binding) > 10 uM Binding affinity to human CB1 receptor expressed in COS cells ChEMBL. 18424134
Ki (binding) > 10 uM Binding affinity to human CB2 receptor expressed in COS cells ChEMBL. 18424134

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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