Detailed information for compound 171817

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.371 | Formula: C16H22N4O2
  • H donors: 1 H acceptors: 3 LogP: 2.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c2[nH]c(nc2c(=O)n(c1=O)CC)C(C1CC1)C1CC1
  • InChi: 1S/C16H22N4O2/c1-3-19-14-12(15(21)20(4-2)16(19)22)17-13(18-14)11(9-5-6-9)10-7-8-10/h9-11H,3-8H2,1-2H3,(H,17,18)
  • InChiKey: ZJXAVIPUKBSBDL-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
Rattus norvegicus Adenosine A2 receptor Starlite/ChEMBL References
Cavia porcellus 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
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 23.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2 receptor   410 aa 366 aa 25.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2 receptor   410 aa 346 aa 28.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 326 aa 26.4 %
Echinococcus granulosus allatostatin A receptor Adenosine A2 receptor   410 aa 368 aa 22.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2 receptor   410 aa 399 aa 28.1 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 309 aa 21.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2 receptor   410 aa 342 aa 23.1 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 321 aa 21.5 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2 receptor   410 aa 372 aa 22.8 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.4 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 300 aa 25.3 %
Onchocerca volvulus Adenosine A2 receptor   410 aa 356 aa 23.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 313 aa 20.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2 receptor   410 aa 340 aa 27.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 276 aa 23.2 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 20.9 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 319 aa 21.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2 receptor   410 aa 342 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2 receptor   410 aa 352 aa 23.6 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 287 aa 23.3 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 328 aa 20.4 %
Onchocerca volvulus Adenosine A2 receptor   410 aa 337 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1432 0.7476 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0301 0.0042 0.0056
Loa Loa (eye worm) hypothetical protein 0.1609 0.8643 1
Onchocerca volvulus 0.1667 0.9025 0.9285
Loa Loa (eye worm) hypothetical protein 0.0537 0.1592 0.0823
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0958 0.4361 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0387 0.061 0.0817
Toxoplasma gondii type I fatty acid synthase, putative 0.1017 0.4752 1
Loa Loa (eye worm) fatty acid synthase 0.0945 0.4277 0.4318
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0929 0.4168 0.5576
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0895 0.3948 0.3889
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1017 0.4752 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0688 0.2588 0.3461
Mycobacterium ulcerans polyketide synthase Pks9 0.0633 0.2228 0.2981
Mycobacterium leprae Probable polyketide synthase Pks1 0.1017 0.4752 0.6337
Mycobacterium ulcerans polyketide synthase 0.1017 0.4752 0.6357
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0895 0.3948 0.528
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0958 0.4361 0.5834
Mycobacterium ulcerans thioesterase 0.0798 0.3311 0.443
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0771 0.3131 0.4188
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0958 0.4361 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1017 0.4752 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1017 0.4752 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0783 0.3214 0.4299
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0633 0.2228 0.2941
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0633 0.2228 0.2981
Mycobacterium ulcerans Type I modular polyketide synthase 0.0958 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0329 0.0229 0.0306
Mycobacterium ulcerans thioesterase TesA 0.0798 0.3311 0.443
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0301 0.0042 0.0056
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1017 0.4752 0.6357
Toxoplasma gondii type I fatty acid synthase, putative 0.0682 0.2547 0.3708
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0771 0.3131 0.4155
Mycobacterium leprae Polyketide synthase Pks13 0.1432 0.7476 1
Brugia malayi AMP-binding enzyme family protein 0.0895 0.3948 0.3948
Mycobacterium ulcerans Type I modular polyketide synthase 0.0958 0.4361 0.5834
Mycobacterium tuberculosis Probable thioesterase TesA 0.0798 0.3311 0.443
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0958 0.4361 0.581
Mycobacterium ulcerans Type I modular polyketide synthase 0.0958 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1432 0.7476 1
Onchocerca volvulus Fatty acid synthase homolog 0.1727 0.9416 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0771 0.3131 0.4188
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0958 0.4361 0.4361
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0798 0.3311 0.4398
Mycobacterium ulcerans polyketide synthase 0.0958 0.4361 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0545 0.1644 0.2199
Mycobacterium ulcerans polyketide synthase Pks13 0.1432 0.7476 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1017 0.4752 0.6357
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0621 0.2149 0.2574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0958 0.4361 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1017 0.4752 0.6357
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0958 0.4361 0.581
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1017 0.4752 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0929 0.4168 0.5576

Activities

Activity type Activity value Assay description Source Reference
Cr (functional) = 1.74 mg dl-1 Serum cretinine concentration measured after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 3.93+/-0.45) ChEMBL. 1501234
Cr (functional) = 3.24 mg dl-1 Serum cretinine concentration measured after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 3.62+/-0.52) ChEMBL. 1501234
Inhibition (functional) = 6 % Percent inhibition of Urea nitrogen by the compound given as ratio of UN value in treated to vehicle treated ones after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 105.2+/-14.9) ChEMBL. 1501234
Inhibition (functional) = 10 % Percent inhibition of serum creatinine by the compound given as ratio of Cr value in treated to vehicle treated ones after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 3.62+/-0.52) ChEMBL. 1501234
Inhibition (functional) = 56 % Percent inhibition of serum creatinine by the compound given as ratio of Cr value in treated to vehicle treated ones after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 3.93+/-0.45) ChEMBL. 1501234
Inhibition (functional) = 61 % Percent inhibition of Urea nitrogen by the compound given as ratio of UN value in treated to vehicle treated ones after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 129.1+/-14.5) ChEMBL. 1501234
Ki (binding) = 13 nM Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]-cyclohexyladenosine as radioligand ChEMBL. 1501234
Ki (binding) = 13 nM Binding affinity carried out with [3H]-cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor ChEMBL. 1992150
Ki (binding) = 13 nM Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]-cyclohexyladenosine as radioligand ChEMBL. 1501234
Ki (binding) = 13 nM Binding affinity carried out with [3H]-cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor ChEMBL. 1992150
Ki (binding) = 690 nM Binding affinity against adenosine A2 receptor in rat striatal membranes using N-[3H]-ethyladenosin-5''-uronamide as radioligand in the presence of 50 nM cyclopentyladenosine ChEMBL. 1501234
Ki (binding) = 690 nM Binding affinity carried out with [3H]-5'-(N-ethylcarbamoyl)-adenosine in the presence of 50 nM cyclopentyladenosine in rat striatal membranes against adenosine A2 receptor. ChEMBL. 1992150
Ki (binding) = 690 nM Binding affinity against adenosine A2 receptor in rat striatal membranes using N-[3H]-ethyladenosin-5''-uronamide as radioligand in the presence of 50 nM cyclopentyladenosine ChEMBL. 1501234
Ki (binding) = 690 nM Binding affinity carried out with [3H]-5'-(N-ethylcarbamoyl)-adenosine in the presence of 50 nM cyclopentyladenosine in rat striatal membranes against adenosine A2 receptor. ChEMBL. 1992150
Ki ratio (binding) = 53 Ratio of Ki at A2 receptor to that of A1 receptor ChEMBL. 1501234
Ki ratio (binding) = 53 Ki ratio evaluated as the Ki of A2 to that A1 receptor values. ChEMBL. 1992150
Na (functional) = 0.113 m equiv 6hr-1 100g-1 Effect of the compound on urinary excretion potassium and sodium after oral administration of 0.1 mg/kg to rats(potassium and sodium excretion in control rat is 0.133+/-0.022) ChEMBL. 1501234
Na (functional) = 0.312 m equiv 6hr-1 100g-1 Effect of the compound on urinary excretion potassium and sodium after oral administration of 1.6 mg/kg to rats(potassium and sodium excretion in control rat is 0.147+/-0.015) ChEMBL. 1501234
Na (functional) = 0.433 m equiv 6hr-1 100g-1 Effect of the compound on urinary excretion potassium and sodium after oral administration of 0.4 mg/kg to rats(potassium and sodium excretion in control rat is 0.191+/-0.020) ChEMBL. 1501234
Na+/K+ (functional) = 1.37 Ratio of sodium ion/potassium ion concentration in treated rats to that in control rats, at a peroral dose of 0.1 mg/Kg ChEMBL. 1501234
Na+/K+ (functional) = 1.63 Ratio of sodium ion/potassium ion concentration in treated rats to that in control rats, at a peroral dose of 0.4 mg/Kg ChEMBL. 1501234
Na+/K+ (functional) = 1.71 Ratio of sodium ion/potassium ion concentration in treated rats to that in control rats, at a peroral dose of 1.6 mg/Kg ChEMBL. 1501234
T/C (functional) = 0.72 Ratio of urinary excretion value (urinary volume) in treated rats to that in control rats, at a peroral dose of 0.1 mg/Kg ChEMBL. 1501234
T/C (functional) = 0.85 Ratio of urinary excretion value (Na+ concentration) in treated rats to that in control rats, at a peroral dose of 0.1 mg/Kg ChEMBL. 1501234
T/C (functional) = 1.71 Ratio of urinary excretion value (urinary volume) in treated rats to that in control rats, at a peroral dose of 1.6 mg/Kg ChEMBL. 1501234
T/C (functional) = 1.84 Ratio of urinary excretion value (urinary volume) in treated rats to that in control rats, at a peroral dose of 0.4 mg/Kg ChEMBL. 1501234
T/C (functional) = 2.12 Ratio of urinary excretion value (Na+ concentration) in treated rats to that in control rats, at a peroral dose of 1.6 mg/Kg ChEMBL. 1501234
T/C (functional) = 2.27 Ratio of urinary excretion value (Na+ concentration) in treated rats to that in control rats, at a peroral dose of 0.4 mg/Kg ChEMBL. 1501234
UN (functional) = 50.6 mg dl-1 Urea nitrogen concentration measured after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 129.1+/-14.5) ChEMBL. 1501234
UN (functional) = 98.5000000000002 mg dl-1 Urea nitrogen concentration measured after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 105.2+/-14.9) ChEMBL. 1501234
Urine volume (functional) = 0.83 ml 6hr-1 100g-1 Oral diuretic activity of the compound was measured after oral administration of 0.1 mg/kg to rats(control volume is 1.15+/-0.12) ChEMBL. 1501234
Urine volume (functional) = 1.72 ml 6hr-1 100g-1 Oral diuretic activity of the compound was measured after oral administration of 1.6 mg/kg to rats(control volume is 0.96+/-0.09) ChEMBL. 1501234
Urine volume (functional) = 2.11 ml 6hr-1 100g-1 Oral diuretic activity of the compound was measured after oral administration of 0.4 mg/kg to rats(control volume is 1.15+/-0.17) ChEMBL. 1501234

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

2 literature references were collected for this gene.

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