Detailed information for compound 1117644

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.435 | Formula: C22H21N5O
  • H donors: 2 H acceptors: 3 LogP: 2.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc2c3cc(CNN4CCCC4)ccc3C(=O)c2c(n1)c1ccccc1
  • InChi: 1S/C22H21N5O/c23-22-25-19(15-6-2-1-3-7-15)18-20(26-22)17-12-14(8-9-16(17)21(18)28)13-24-27-10-4-5-11-27/h1-3,6-9,12,24H,4-5,10-11,13H2,(H2,23,25,26)
  • InChiKey: CMULQNKJKAJXOM-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 adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 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
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0546 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0019 0.0096 0.0096
Brugia malayi Bromodomain containing protein 0.0083 0.4433 0.4433
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0507 0.0507
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0364 0.0364
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.2551 0.2551
Echinococcus multilocularis muscleblind protein 0.0165 1 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0038 0.137 0.137
Loa Loa (eye worm) hypothetical protein 0.0078 0.4113 0.4113
Loa Loa (eye worm) hypothetical protein 0.0019 0.0096 0.0096
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0546 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.2551 0.2551
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.137 0.137
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0546 0.5
Echinococcus granulosus zinc finger protein 0.0022 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0025 0.0546 0.0546
Loa Loa (eye worm) hypothetical protein 0.0042 0.1691 0.1691
Loa Loa (eye worm) hypothetical protein 0.0047 0.2011 0.2011
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0546 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0096 0.0269
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0546 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0546 0.0546
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.011 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0507 0.1425
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.011 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0546 1
Brugia malayi PHD-finger family protein 0.0027 0.0684 0.0684
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Brugia malayi Bromodomain containing protein 0.0042 0.1686 0.1686
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0546 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.2551 0.2551
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0546 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0546 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.011 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0019 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.3288 0.3288
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0546 0.0546
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0019 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0019 0.011 0.011
Schistosoma mansoni zinc finger protein 0.0022 0.0285 0.08
Loa Loa (eye worm) hypothetical protein 0.0055 0.2551 0.2551
Loa Loa (eye worm) hypothetical protein 0.0045 0.1868 0.1868
Schistosoma mansoni hypothetical protein 0.0038 0.137 0.3853
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0546 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.3288 0.3288
Onchocerca volvulus 0.0025 0.0546 0.5
Echinococcus granulosus muscleblind protein 0.0165 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0546 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0546 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0546 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0096 0.0269
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.011 0.139
Loa Loa (eye worm) hypothetical protein 0.0019 0.011 0.011
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.0096 0.0096
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0546 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0096 0.0269
Loa Loa (eye worm) hypothetical protein 0.0019 0.011 0.011
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0142 0.0142
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0507 0.0507
Schistosoma mansoni bromodomain containing protein 0.007 0.3556 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0546 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0096 0.0269
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1509 0.1509
Loa Loa (eye worm) hypothetical protein 0.0025 0.0546 0.0546
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0546 0.0546
Schistosoma mansoni hypothetical protein 0.0023 0.0364 0.1023
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1509 0.1509
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0546 0.5
Echinococcus multilocularis zinc finger protein 0.0022 0.0285 0.0285
Echinococcus multilocularis muscleblind protein 1 0.0165 1 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0546 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0546 0.5
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0546 0.0546

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.2 mg kg-1 Inhibition of haloperidol-induced catalepsy in po dosed mouse ChEMBL. 20347304
Ki (functional) = 4.1 nM Antagonist activity at adenosine A2A receptor ChEMBL. 20347304
Ki (functional) = 17 nM Antagonist activity at adenosine A1 receptor ChEMBL. 20347304

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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