Detailed information for compound 1580943

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.437 | Formula: C25H20N2O4
  • H donors: 1 H acceptors: 2 LogP: 5.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1noc(c1)c1ccc(cc1)c1ccccc1)NCCc1ccc2c(c1)OCO2
  • InChi: 1S/C25H20N2O4/c28-25(26-13-12-17-6-11-22-24(14-17)30-16-29-22)21-15-23(31-27-21)20-9-7-19(8-10-20)18-4-2-1-3-5-18/h1-11,14-15H,12-13,16H2,(H,26,28)
  • InChiKey: KMMUKYLABZBHOQ-UHFFFAOYSA-N  


Substructure search Similarity search

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 fatty acid amide hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni fatty-acid amide hydrolase Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Brugia malayi amidase Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma mansoni amidase Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major hypothetical protein, conserved fatty acid amide hydrolase 579 aa 471 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni amidase 0.0123 0.9679 0.9679
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2748 0.2748
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2748 0.2748
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.173 0.173
Echinococcus multilocularis tar DNA binding protein 0.0127 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0088 0.0088
Trypanosoma cruzi amidase, putative 0.0015 0 0.5
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0015 0 0.5
Brugia malayi amidase 0.0123 0.9679 0.9679
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2748 0.2748
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.3145 0.3145
Schistosoma mansoni tar DNA-binding protein 0.0127 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0088 0.0088
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.3145 0.3145
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2748 0.2748
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2748 0.2748
Mycobacterium ulcerans amidase 0.0015 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0127 1 1
Mycobacterium ulcerans amidase 0.0015 0 0.5
Leishmania major hypothetical protein, conserved 0.0015 0 0.5
Brugia malayi TAR-binding protein 0.0127 1 1
Echinococcus granulosus tar DNA binding protein 0.0127 1 1
Schistosoma mansoni tar DNA-binding protein 0.0127 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.9679 0.9679
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0015 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0088 0.0088
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0088 0.0088
Mycobacterium ulcerans peptide amidase, GatA 0.0015 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0127 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.9679 0.9679
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0088 0.0088
Echinococcus multilocularis GPCR, family 2 0.0016 0.0088 0.0088
Trypanosoma cruzi amidase, putative 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0088 0.0088
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0 0.5
Mycobacterium ulcerans amidase 0.0015 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.9679 0.9679
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.3145 0.3145
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0015 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2748 0.2748
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0088 0.0088
Schistosoma mansoni hypothetical protein 0.0016 0.0088 0.0088
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.9679 0.9679
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2748 0.2748
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.173 0.173
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0088 0.0088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2748 0.2748
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0015 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.3145 0.3145
Echinococcus granulosus GPCR family 2 0.0016 0.0088 0.0088
Mycobacterium ulcerans amidase 0.0015 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0127 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.9679 0.9679
Loa Loa (eye worm) RNA binding protein 0.0127 1 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0015 0 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.9679 0.9679
Schistosoma mansoni hypothetical protein 0.0016 0.0088 0.0088
Brugia malayi RNA recognition motif domain containing protein 0.0127 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0088 0.0088
Schistosoma mansoni hypothetical protein 0.0016 0.0088 0.0088
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0015 0 0.5
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0015 0 0.5
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0015 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2748 0.2748
Schistosoma mansoni tar DNA-binding protein 0.0127 1 1
Mycobacterium ulcerans amidase 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.173 0.173

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.088 uM Inhibition of human recombinant FAAH expressed in Escherichia coli using [3H]AEA substrate incubated at 37 degC for 10 mins by liquid scintillation counting method ChEMBL. 21612933
Inhibition (binding) Inhibition of human recombinant MAGL in Escherichia coli up to 30 uM using [3H]-2-OG substrate incubated at 37 degC for 10 mins by liquid scintillation counting method ChEMBL. 21612933
Inhibition (functional) = 47 % Reduction in TNBS-induced colitis in intrarectally dosed C57Bl6 mouse experimental colitis model assessed as reduction in colitis macroscopic score at 10 mg/kg, ip administered once daily starting 3 days before colitis induction measured 3 days post TNBS dosing ChEMBL. 21612933
Inhibition (functional) = 68 % Reduction in TNBS-induced colitis in intrarectally dosed C57Bl6 mouse experimental colitis model assessed as decrease in colitis histological score at 10 mg/kg, ip administered once daily starting 3 days before colitis induction measured 3 days post TNBS dosing ChEMBL. 21612933

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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