Detailed information for compound 992255

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.592 | Formula: C25H28N6O5S
  • H donors: 2 H acceptors: 5 LogP: 2.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)OC
  • InChi: 1S/C25H28N6O5S/c1-3-12-31-24(32)21-23(28-25(31)33)27-22(26-21)17-4-10-20(11-5-17)37(34,35)30-15-13-29(14-16-30)18-6-8-19(36-2)9-7-18/h4-11H,3,12-16H2,1-2H3,(H,26,27)(H,28,33)
  • InChiKey: YOEBEGRTAQZAOC-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 A1 receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A2a receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a 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
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi FAD binding domain containing protein 0.0236 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0236 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0236 1 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0209 0.7709 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0236 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0236 1 0.5
Leishmania major p450 reductase, putative 0.0236 1 1
Giardia lamblia Hypothetical protein 0.0209 0.7709 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0236 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0236 1 0.5
Chlamydia trachomatis sulfite reductase 0.0146 0.2291 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0236 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0236 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0236 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0236 1 0.5
Trypanosoma cruzi p450 reductase, putative 0.0236 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0146 0.2291 0.2291
Trichomonas vaginalis sulfite reductase, putative 0.0236 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0236 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0236 1 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0236 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0236 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0236 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0236 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0236 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at adenosine A2B receptor in human Jurkat T cells assessed as inhibition of NECA-induced increase in intracellular calcium concentration by fluorimetric measurement in presence of MSX-2 ChEMBL. 19569717
Inhibition (binding) = -17 % Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM ChEMBL. 19569717
Inhibition (binding) = 1 % Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells at 1 uM ChEMBL. 19569717
Inhibition (binding) = 27 % Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor at 1 uM ChEMBL. 19569717
Ki (binding) = 1.99 nM Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells ChEMBL. 19569717
Ki (binding) = 41.5 nM Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor ChEMBL. 19569717
Ki (binding) > 1000 nM Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor ChEMBL. 19569717
Ki (binding) > 1000 nM Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells ChEMBL. 19569717
Ki (binding) = 3720 nM Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells ChEMBL. 19569717
Ki (binding) > 10000 nM Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells ChEMBL. 19569717

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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