Detailed information for compound 411076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 938.849 | Formula: C46H53BF2N10O7S
  • H donors: 6 H acceptors: 8 LogP: 5.46 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCCCCNC(=O)CCCCCNC(=O)COc1ccc(cc1)/C=C/C1=[N+]2C(=Cc3n([B-]2(F)F)c(cc3)c2cccs2)C=C1
  • InChi: 1S/C46H53BF2N10O7S/c1-2-50-45(64)42-40(62)41(63)46(66-42)57-29-56-39-43(54-28-55-44(39)57)53-24-8-4-7-22-51-37(60)11-5-3-6-23-52-38(61)27-65-34-19-13-30(14-20-34)12-15-31-16-17-32-26-33-18-21-35(36-10-9-25-67-36)59(33)47(48,49)58(31)32/h9-10,12-21,25-26,28-29,40-42,46,62-63H,2-8,11,22-24,27H2,1H3,(H,50,64)(H,51,60)(H,52,61)(H,53,54,55)/b15-12+/t40-,41+,42-,46+/m0/s1
  • InChiKey: LTRYVXPBOKWJBY-DROYZHRPSA-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

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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0282 0.1394 0.1394
Loa Loa (eye worm) hypothetical protein 0.0086 0.017 0.017
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0295 0.1481 0.1481
Loa Loa (eye worm) oxidoreductase 0.0091 0.0205 0.0205
Loa Loa (eye worm) serotonin transporter b 0.1659 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0282 0.1394 0.1516
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0282 0.1394 0.1394
Loa Loa (eye worm) solute carrier family 6 member 4 0.1659 1 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.1394 0.1394
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0091 0.0205 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0282 0.1394 0.1394
Schistosoma mansoni voltage-gated potassium channel 0.0323 0.1651 0.1651
Trypanosoma brucei oxidoreductase-like protein 0.0091 0.0205 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0295 0.1481 0.1481
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0086 0.017 0.017
Plasmodium falciparum enoyl-acyl carrier reductase 0.1347 0.805 1
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.017 0.017
Brugia malayi hypothetical protein 0.0282 0.1394 0.1394
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0091 0.0205 0.0205
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1347 0.805 1
Plasmodium vivax hypothetical protein, conserved 0.0282 0.1394 0.1516
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.017 0.017
Trypanosoma brucei pteridine reductase 1 0.0091 0.0205 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.1237 0.1237
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0282 0.1394 0.1394
Echinococcus granulosus serotonin transporter 0.1659 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0086 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0282 0.1394 0.1394
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1347 0.805 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0282 0.1394 0.1394
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0295 0.1481 0.1481
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0282 0.1394 0.1394
Loa Loa (eye worm) hypothetical protein 0.0091 0.0205 0.0205
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1659 1 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1347 0.805 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.1394 0.1394
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0091 0.0205 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0282 0.1394 0.1394
Leishmania major pteridine reductase 1 0.0091 0.0205 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0282 0.1394 0.1394
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0282 0.1394 0.1516
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0282 0.1394 0.1394
Loa Loa (eye worm) hypothetical protein 0.0282 0.1394 0.1394
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0091 0.0205 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1347 0.805 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0086 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.1659 1 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0091 0.0205 0.0205
Echinococcus multilocularis serotonin transporter 0.1659 1 1
Schistosoma mansoni dihydropteridine reductase 0.0091 0.0205 0.0205
Plasmodium vivax amine transporter, putative 0.0282 0.1394 0.1516
Loa Loa (eye worm) hypothetical protein 0.1659 1 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0091 0.0205 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0282 0.1394 0.1394
Toxoplasma gondii hypothetical protein 0.0282 0.1394 0.1516
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0282 0.1394 0.1394
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0276 0.1359 0.1689
Trichomonas vaginalis hypothetical protein 0.1347 0.805 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0091 0.0205 0.0205
Onchocerca volvulus 0.0282 0.1394 0.1214
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0091 0.0205 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0282 0.1394 0.1394
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0282 0.1394 0.1394
Loa Loa (eye worm) norepinephrine transporter 0.1659 1 1
Leishmania major oxidoreductase-like protein 0.0091 0.0205 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0091 0.0205 0.5
Plasmodium falciparum amino acid transporter, putative 0.0282 0.1394 0.1516
Echinococcus granulosus voltage gated potassium channel 0.0086 0.017 0.017
Schistosoma mansoni sodium/chloride dependent transporter 0.0282 0.1394 0.1394
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0091 0.0205 0.0205
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0091 0.0205 0.0205
Echinococcus granulosus sodium and chloride dependent glycine 0.0282 0.1394 0.1394
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.1347 0.805 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0295 0.1481 0.1481
Loa Loa (eye worm) retinol dehydrogenase 12 0.0091 0.0205 0.0205
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0282 0.1394 0.1394
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0282 0.1394 0.1394
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0282 0.1394 0.1394
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0091 0.0205 0.0205
Echinococcus granulosus sodium and chloride dependent glycine 0.0282 0.1394 0.1394
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0282 0.1394 0.1394
Treponema pallidum sodium- and chloride- dependent transporter 0.1659 1 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0282 0.1394 0.1516
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0091 0.0205 0.5
Loa Loa (eye worm) hypothetical protein 0.0282 0.1394 0.1394
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0282 0.1394 0.1394
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0282 0.1394 0.1516
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0282 0.1394 0.1394
Onchocerca volvulus 0.1659 1 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.1394 0.1394
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0282 0.1394 0.1394
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0282 0.1394 0.1394
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1347 0.805 1
Onchocerca volvulus 0.0282 0.1394 0.1214
Loa Loa (eye worm) hypothetical protein 0.1659 1 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1347 0.805 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0282 0.1394 0.1394
Toxoplasma gondii hypothetical protein 0.0282 0.1394 0.1516
Schistosoma mansoni sodium/chloride dependent transporter 0.0282 0.1394 0.1394
Plasmodium falciparum transporter, putative 0.0282 0.1394 0.1516
Schistosoma mansoni sodium/chloride dependent transporter 0.1659 1 1
Onchocerca volvulus 0.0282 0.1394 0.1214
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0276 0.1359 0.1689
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0282 0.1394 0.1394
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0086 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0282 0.1394 0.1394
Schistosoma mansoni sodium-dependent amino acid transporter 0.0282 0.1394 0.1394
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0091 0.0205 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0323 0.1651 0.1651

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -9.15 Agonist activity at adenosine A1 receptor assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation in CHO cells ChEMBL. 17249651
Inhibition (functional) = 96 % Agonist activity at adenosine A1 receptor assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation in CHO cells ChEMBL. 17249651
Inhibition (functional) = 96 % Agonist activity at adenosine A1 receptor assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation in CHO cells ChEMBL. 17249651
Kd (binding) = 6.01 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis ChEMBL. 23200243
Log EC50 (functional) = 9.15 Agonist activity at adenosine A1 receptor assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation in CHO cells ChEMBL. 17249651

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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