Detailed information for compound 1076059

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.956 | Formula: C25H25ClN6O5
  • H donors: 5 H acceptors: 8 LogP: 1.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)[C@@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CCCC(=O)O)nc2NCc1cccc(c1)Cl
  • InChi: 1S/C25H25ClN6O5/c1-27-24(37)25-10-15(25)19(20(35)21(25)36)32-12-29-18-22(28-11-13-5-4-6-14(26)9-13)30-16(31-23(18)32)7-2-3-8-17(33)34/h4-6,9,12,15,19-21,35-36H,3,8,10-11H2,1H3,(H,27,37)(H,33,34)(H,28,30,31)/t15-,19-,20+,21+,25-/m1/s1
  • InChiKey: SAWDVFUJIIOAEG-VTOGDGFCSA-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 A3 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis esterase, putative 0.0039 0.0528 0.8157
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0194 0.4 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0239 0.2401
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0289 0.0289
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0528 0.0856
Brugia malayi beta-lactamase family protein 0.0039 0.0528 0.0528
Loa Loa (eye worm) hypothetical protein 0.0101 0.192 0.192
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0093 0.0093
Echinococcus multilocularis musashi 0.0028 0.0289 0.0239
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0528 0.0856
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0626 0.0626
Giardia lamblia Pyruvate kinase 0.0034 0.0417 1
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1902 0.1861
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0626 0.0578
Echinococcus granulosus Niemann Pick C1 protein 0.0143 0.2862 0.2825
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0242 0.508 0.508
Onchocerca volvulus Huntingtin homolog 0.025 0.5251 1
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.2554 0.2554
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0528 0.1285
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0323 0.6893 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0289 0.0289
Schistosoma mansoni hypothetical protein 0.0041 0.0591 0.1368
Schistosoma mansoni ap endonuclease 0.0019 0.0093 0.0107
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0528 0.0479
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0528 0.0639
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0323 0.6893 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0417 0.0417
Loa Loa (eye worm) hypothetical protein 0.0039 0.0528 0.0528
Brugia malayi beta-lactamase family protein 0.0039 0.0528 0.0528
Echinococcus multilocularis GPCR, family 2 0.0032 0.0379 0.033
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0528 0.0528
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0417 0.7665
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0194 0.4 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0239 0.0214
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0528 1
Brugia malayi beta-lactamase 0.0039 0.0528 0.0528
Mycobacterium ulcerans lipase LipD 0.0039 0.0528 0.1285
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0093 0.5
Echinococcus multilocularis pyruvate kinase 0.0026 0.0258 0.0208
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0626 0.0578
Echinococcus multilocularis pyruvate kinase 0.0034 0.0417 0.0367
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0379 0.033
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0194 0.4 0.4
Schistosoma mansoni patched 1 0.0043 0.0626 0.1455
Loa Loa (eye worm) beta-lactamase 0.0039 0.0528 0.0528
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0289 0.0289
Leishmania major mitochondrial DNA polymerase beta 0.0323 0.6893 1
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1902 0.1861
Echinococcus multilocularis geminin 0.0171 0.3485 0.3452
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0194 0.4 0.4
Schistosoma mansoni hypothetical protein 0.0032 0.0379 0.0831
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0417 0.0417
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.279 0.279
Leishmania major hypothetical protein, conserved 0.0039 0.0528 0.0639
Brugia malayi hypothetical protein 0.025 0.5251 0.5251
Echinococcus granulosus lamin 0.0028 0.0289 0.0239
Loa Loa (eye worm) hypothetical protein 0.0027 0.0278 0.0278
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0239 0.3934
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0239 0.0214
Brugia malayi hypothetical protein 0.0026 0.0239 0.0239
Plasmodium falciparum pyruvate kinase 0.0034 0.0417 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0093 0.1152
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.1937 0.4776
Loa Loa (eye worm) hypothetical protein 0.0023 0.019 0.019
Schistosoma mansoni pyruvate kinase 0.0034 0.0417 0.0925
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0194 0.4 0.3969
Echinococcus granulosus GPCR family 2 0.0032 0.0379 0.033
Loa Loa (eye worm) hypothetical protein 0.0069 0.1207 0.1207
Leishmania major hypothetical protein, conserved 0.0026 0.0239 0.0214
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0093 0.0883
Entamoeba histolytica pyruvate kinase, putative 0.0023 0.019 0.0531
Onchocerca volvulus Huntingtin homolog 0.025 0.5251 1
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0417 0.4679
Echinococcus multilocularis lamin dm0 0.0028 0.0289 0.0239
Toxoplasma gondii ABC1 family protein 0.0039 0.0528 0.6104
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.2554 0.2554
Echinococcus granulosus expressed conserved protein 0.0094 0.1767 0.1724
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1207 0.1207
Onchocerca volvulus 0.0039 0.0528 0.0481
Schistosoma mansoni hypothetical protein 0.0041 0.0591 0.1368
Mycobacterium tuberculosis Conserved hypothetical protein 0.017 0.3473 0.6656
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0682 0.0866
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0528 0.8157
Onchocerca volvulus 0.0039 0.0528 0.0481
Toxoplasma gondii hypothetical protein 0.0052 0.0832 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0289 0.0289
Mycobacterium tuberculosis Conserved protein 0.0039 0.0528 0.0856
Leishmania major pyruvate kinase 0.0034 0.0417 0.0475
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0194 0.4 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0379 0.033
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0417 0.0475
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.192 0.192
Loa Loa (eye worm) hypothetical protein 0.0053 0.0842 0.0842
Schistosoma mansoni lamin 0.0028 0.0289 0.0602
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0379 0.0379
Schistosoma mansoni hypothetical protein 0.0171 0.3485 0.8697
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0034 0.0417 0.0636
Loa Loa (eye worm) hypothetical protein 0.0039 0.0528 0.0528
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0417 0.0475
Echinococcus multilocularis protein dispatched 1 0.0049 0.0762 0.0714
Mycobacterium ulcerans beta-lactamase 0.0039 0.0528 0.1285
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.192 0.192
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0153 0.3086 0.4402
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0379 0.0379
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0417 0.0417
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0528 0.0528
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0093 0.0042
Echinococcus multilocularis tar DNA binding protein 0.0129 0.2554 0.2516
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0528 0.0856
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0626 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2554 0.6339
Loa Loa (eye worm) hypothetical protein 0.025 0.5251 0.5251
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0239 0.5133
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0417 0.0417
Loa Loa (eye worm) hypothetical protein 0.0039 0.0528 0.0528
Loa Loa (eye worm) hypothetical protein 0.0032 0.0379 0.0379
Loa Loa (eye worm) hypothetical protein 0.0266 0.5606 0.5606
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0093 0.0093
Loa Loa (eye worm) pyruvate kinase-PB 0.0023 0.019 0.019
Schistosoma mansoni hypothetical protein 0.0041 0.0591 0.1368
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0239 0.0214
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2554 0.6339
Echinococcus multilocularis Niemann Pick C1 protein 0.0143 0.2862 0.2825
Mycobacterium leprae Probable lipase LipE 0.0039 0.0528 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0417 0.0417
Schistosoma mansoni hypothetical protein 0.0032 0.0379 0.0831
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0528 0.8157
Mycobacterium tuberculosis Conserved protein 0.0039 0.0528 0.0856
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2554 0.6339
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0528 0.8157
Schistosoma mansoni hypothetical protein 0.0041 0.0591 0.1368
Mycobacterium tuberculosis Conserved protein 0.0039 0.0528 0.0856
Loa Loa (eye worm) hypothetical protein 0.0043 0.0626 0.0626
Chlamydia trachomatis pyruvate kinase 0.0034 0.0417 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0093 0.0107
Loa Loa (eye worm) hypothetical protein 0.0026 0.0239 0.0239
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0528 0.0856
Echinococcus granulosus survival motor neuron protein 1 0.0266 0.5606 0.5583
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0093 0.1152
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0528 0.8157
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1902 1
Brugia malayi N-terminal motif family protein 0.0183 0.3767 0.3767
Brugia malayi hypothetical protein 0.0266 0.5606 0.5606
Brugia malayi MH2 domain containing protein 0.014 0.279 0.279
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0528 0.0856
Brugia malayi CHE-14 protein 0.0043 0.0626 0.0626
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2554 0.6339
Loa Loa (eye worm) hypothetical protein 0.0183 0.3767 0.3767
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0417 0.0475
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0528 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0239 0.5133
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.0905 0.1193
Echinococcus granulosus geminin 0.0171 0.3485 0.3452
Leishmania major pyruvate kinase 0.0034 0.0417 0.0475
Schistosoma mansoni pyruvate kinase 0.0034 0.0417 0.0925
Mycobacterium ulcerans hypothetical protein 0.017 0.3473 1
Onchocerca volvulus 0.0039 0.0528 0.0481
Brugia malayi follicle stimulating hormone receptor 0.0242 0.508 0.508
Echinococcus multilocularis lamin 0.0028 0.0289 0.0239
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0682 0.0866
Brugia malayi RNA binding protein 0.0129 0.2554 0.2554
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0379 0.033
Mycobacterium ulcerans hypothetical protein 0.0039 0.0528 0.1285
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0417 0.0417
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0682 0.0866
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0194 0.4 0.3969
Loa Loa (eye worm) hypothetical protein 0.0039 0.0528 0.0528
Loa Loa (eye worm) RNA binding protein 0.0129 0.2554 0.2554
Echinococcus granulosus pyruvate kinase 0.0034 0.0417 0.0367
Schistosoma mansoni hypothetical protein 0.0069 0.1207 0.2926
Echinococcus granulosus lamin dm0 0.0028 0.0289 0.0239
Loa Loa (eye worm) TAR-binding protein 0.0129 0.2554 0.2554
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0093 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.192 0.192
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1902 0.1902
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0417 0.6068
Brugia malayi intermediate filament protein 0.0028 0.0289 0.0289
Mycobacterium ulcerans pyruvate kinase 0.0034 0.0417 0.0956
Loa Loa (eye worm) hypothetical protein 0.025 0.5251 0.5251
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.3086 0.4402
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0417 0.0475
Loa Loa (eye worm) hypothetical protein 0.0039 0.0528 0.0528
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0528 0.0639
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0528 0.1207
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0194 0.4 0.3969
Echinococcus granulosus pyruvate kinase 0.0034 0.0417 0.0367
Schistosoma mansoni hypothetical protein 0.0171 0.3485 0.8697
Schistosoma mansoni hypothetical protein 0.0054 0.0878 0.2093
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0379 0.0379
Onchocerca volvulus 0.0054 0.0878 0.1186
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.3086 0.4402
Brugia malayi hypothetical protein 0.0017 0.0036 0.0036
Schistosoma mansoni lamin 0.0028 0.0289 0.0602
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0417 0.0257
Echinococcus multilocularis pyruvate kinase 0.0034 0.0417 0.0367
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0379 0.033
Echinococcus multilocularis survival motor neuron protein 1 0.0266 0.5606 0.5583
Schistosoma mansoni intermediate filament proteins 0.0028 0.0289 0.0602
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0417 0.6068
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0878 0.0878
Schistosoma mansoni survival motor neuron protein 0.0054 0.0878 0.2093
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0323 0.6893 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.517 1
Echinococcus granulosus intermediate filament protein 0.0028 0.0289 0.0239
Toxoplasma gondii exonuclease III APE 0.0019 0.0093 0.0539
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0528 0.0479
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0417 0.0257
Echinococcus granulosus tar DNA binding protein 0.0129 0.2554 0.2516
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0528 0.1207
Loa Loa (eye worm) hypothetical protein 0.01 0.1902 0.1902
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0528 0.8157
Brugia malayi TAR-binding protein 0.0129 0.2554 0.2554
Schistosoma mansoni hypothetical protein 0.0032 0.0379 0.0831
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0194 0.4 0.3969
Schistosoma mansoni hypothetical protein 0.0032 0.0379 0.0831
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0528 0.1285
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0417 0.0257
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.0682 0.0866
Echinococcus multilocularis expressed conserved protein 0.0094 0.1767 0.1724
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0528 0.0856
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0183 0.3767 0.7008
Loa Loa (eye worm) hypothetical protein 0.0039 0.0528 0.0528
Echinococcus multilocularis protein patched 0.0043 0.0626 0.0578
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0528 0.0639
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0626 0.0578
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0528 0.0856
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0093 0.0042
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.279 0.279
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2554 0.6339

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 106 % Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM treated 45 mins before forskolin challenge measured after 15 mins by radioimmunoassay relative to NECA ChEMBL. 19499950
Inhibition (binding) = 17 % Inhibition of [3H]NECA binding to human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting ChEMBL. 19499950
Inhibition (binding) = 24 % Inhibition of [3H]CGS21680 binding to human adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting ChEMBL. 19499950
Ki (binding) = 61.1 nM Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 19499950

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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