Detailed information for compound 336802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.757 | Formula: C19H20ClIN6O4
  • H donors: 4 H acceptors: 6 LogP: 2.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)C1OC(C(C1O)(C)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I
  • InChi: 1S/C19H20ClIN6O4/c1-19(30)13(28)12(16(29)22-2)31-17(19)27-8-24-11-14(25-18(20)26-15(11)27)23-7-9-4-3-5-10(21)6-9/h3-6,8,12-13,17,28,30H,7H2,1-2H3,(H,22,29)(H,23,25,26)
  • InChiKey: WQOZWPKZSRLJFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0431 0.1267 0.2319
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0431 0.1267 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.03 0.0549
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1213 0.5465 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0416 0.119 0.119
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0351 0.0839 0.6618
Toxoplasma gondii target of rapamycin (TOR), putative 0.033 0.0728 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0416 0.119 0.2177
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1213 0.5465 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.035 0.0837 0.1532
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0416 0.119 0.2177
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.2059 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0991 0.4275 0.7823
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0431 0.1267 0.1267
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0431 0.1267 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.035 0.0837 0.1532
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0651 0.2451 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0194 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.115 0.5124 0.9375
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2059 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0431 0.1267 0.1439
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1213 0.5465 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0194 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.033 0.0728 0.1333
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0416 0.119 0.9389
Trichomonas vaginalis PIKK family atypical protein kinase 0.033 0.0728 0.1333
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.03 0.0549
Trichomonas vaginalis PIKK family atypical protein kinase 0.0373 0.096 0.1756
Trichomonas vaginalis PIKK family atypical protein kinase 0.033 0.0728 0.1333
Giardia lamblia GTOR 0.0431 0.1267 0.3966
Trichomonas vaginalis PIKK family atypical protein kinase 0.033 0.0728 0.1333
Trichomonas vaginalis PIKK family atypical protein kinase 0.0301 0.0575 0.1052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0431 0.1267 0.2319
Loa Loa (eye worm) phosphatidylinositol 3 0.0352 0.0848 0.0963
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0534 0.1825 0.3339
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1213 0.5465 0.6987
Schistosoma mansoni ubiquitin ligase sina (ec 6.3.2.-) (seven in absentia homolog)(smsina) 0.1653 0.7822 0.7822
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0416 0.119 0.2177
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0873 0.3641 0.6661
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0873 0.3641 0.6661
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.0298 0.0545
Trichomonas vaginalis PIKK family atypical protein kinase 0.033 0.0728 0.1333
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.03 0.0549
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0224 0.0159 0.1253
Trichomonas vaginalis PIKK family atypical protein kinase 0.027 0.0408 0.0747
Trichomonas vaginalis PIKK family atypical protein kinase 0.0273 0.0421 0.077
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.0298 0.0545
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0431 0.1267 1
Brugia malayi Ubiquitin ligase sia-1 0.1653 0.7822 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0431 0.1267 0.2319
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0756 0.3015 0.3015
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1213 0.5465 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.035 0.0837 0.1532
Trichomonas vaginalis PIKK family atypical protein kinase 0.0273 0.0421 0.077
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0416 0.119 0.2177
Loa Loa (eye worm) hypothetical protein 0.0257 0.0335 0.038
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.0298 0.0545
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0416 0.119 0.2177
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0431 0.1267 0.2319
Trichomonas vaginalis PIKK family atypical protein kinase 0.027 0.0408 0.0747
Trichomonas vaginalis PIKK family atypical protein kinase 0.033 0.0728 0.1333
Trypanosoma cruzi target of rapamycin kinase 3 0.0351 0.0839 0.1535
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0352 0.0848 0.1552
Trichomonas vaginalis PIKK family atypical protein kinase 0.0273 0.0421 0.077
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0846 0.3493 0.4466
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.0261 0.0357 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1213 0.5465 1
Loa Loa (eye worm) phosphatidylinositol 3 0.1837 0.881 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0431 0.1267 0.1267
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0756 0.3015 0.3854
Trichomonas vaginalis PIKK family atypical protein kinase 0.0431 0.1267 0.2319
Echinococcus multilocularis e3 ubiquitin protein ligase siah1 0.1653 0.7822 0.7822
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0201 0.0038 0.0297
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0431 0.1267 0.162
Loa Loa (eye worm) hypothetical protein 0.1653 0.7822 0.8878
Trichomonas vaginalis PIKK family atypical protein kinase 0.025 0.03 0.0549
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0756 0.3015 0.3015
Loa Loa (eye worm) hypothetical protein 0.0457 0.1409 0.1599
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0431 0.1267 0.2319
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1213 0.5465 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0351 0.0839 0.6618
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0416 0.119 0.2177
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0431 0.1267 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.035 0.0837 0.1532
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0416 0.119 0.1521
Trichomonas vaginalis PIKK family atypical protein kinase 0.033 0.0728 0.1333
Loa Loa (eye worm) hypothetical protein 0.0756 0.3015 0.3422
Trichomonas vaginalis PIKK family atypical protein kinase 0.035 0.0837 0.1532
Entamoeba histolytica hypothetical protein 0.0991 0.4275 0.7823
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0431 0.1267 0.1267
Echinococcus granulosus e3 ubiquitin protein ligase siah1 0.1653 0.7822 0.7822
Trichomonas vaginalis PIKK family atypical protein kinase 0.0431 0.1267 0.2319
Trichomonas vaginalis PIKK family atypical protein kinase 0.0293 0.0529 0.0969

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 279 nM Inhibition of adenylyl cyclase activity in rat cortical membranes ChEMBL. 15743197
Inhibition (binding) = 19.3 % Maximum percent inhibition of adenylyl cyclase activity in rat cortical membranes ChEMBL. 15743197
Ki (binding) = 325 nM Displacement of [3H]-DPCPX binding to adenosine A1 receptors of bovine cortical membranes ChEMBL. 15743197
Ki (binding) = 480 nM Displacement of [125I]-AB-MECA from adenosine A3 receptors in bovine cortical membranes ChEMBL. 15743197
Ki (binding) = 2780 nM Displacement of [3H]-CGS-21,680 binding to adenosine A2A receptors of bovine striatal membranes ChEMBL. 15743197
Ratio (binding) = 1.48 Relative affinities for adenosine A3 and A1 receptors (ratio of KiA3/KiA1) ChEMBL. 15743197
Ratio (binding) = 5.79 Relative affinities for adenosine A2A and A3 receptors (ratio of KiA2A/KiA3) ChEMBL. 15743197
Ratio (binding) = 8.55 Relative affinities against adenosine A2A and A1 receptors (ratio of KiA2A/KiA1) ChEMBL. 15743197

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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