Detailed information for compound 1762864

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.447 | Formula: C17H22N4O2S
  • H donors: 2 H acceptors: 3 LogP: 2.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@H]1CC[C@@H](CC1)C(=O)Nc1nc(c(s1)c1ccc(nc1)N)C
  • InChi: 1S/C17H22N4O2S/c1-10-15(12-5-8-14(18)19-9-12)24-17(20-10)21-16(22)11-3-6-13(23-2)7-4-11/h5,8-9,11,13H,3-4,6-7H2,1-2H3,(H2,18,19)(H,20,21,22)/t11-,13+
  • InChiKey: WNWFDHLMCZOQPH-BJHJDKERSA-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
Homo sapiens phosphatidylinositol 4-kinase, catalytic, beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania major phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma congolense phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma mansoni phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania braziliensis phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania infantum phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium yoelii phosphatidylinositol 4-kinase-related Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania mexicana phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma brucei gambiense phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Babesia bovis phosphatidylinositol 4 kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium berghei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Candida albicans phosphatidyl inositol kinase at the alpha mating type-like locus in C. albicans Get druggable targets OG5_127682 All targets in OG5_127682
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127682 All targets in OG5_127682
Cryptosporidium parvum phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Neospora caninum hypothetical protein Get druggable targets OG5_127682 All targets in OG5_127682
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127682 All targets in OG5_127682
Candida albicans phosphatidyl inositol kinase-like orf at the a mating type-like locus in C. albicans Get druggable targets OG5_127682 All targets in OG5_127682
Toxoplasma gondii 1-phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma japonicum ko:K00888 phosphatidylinositol 4-kinase [EC2.7.1.67], putative Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Echinococcus granulosus phosphatidylinositol 4 kinase beta Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium knowlesi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania donovani phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Giardia lamblia Phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Toxoplasma gondii phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Theileria parva phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium vivax phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Cryptosporidium hominis phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium falciparum phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682

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
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0294 0.3381 0.3381
Loa Loa (eye worm) hypothetical protein 0.0061 0.0277 0.0277
Onchocerca volvulus 0.0061 0.0277 0.5
Brugia malayi Carboxylesterase family protein 0.0061 0.0277 0.0277
Loa Loa (eye worm) acetylcholinesterase 1 0.0358 0.424 0.424
Echinococcus multilocularis BC026374 protein (S09 family) 0.0061 0.0277 0.0277
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0791 1 1
Loa Loa (eye worm) hypothetical protein 0.0358 0.424 0.424
Echinococcus granulosus carbonic anhydrase 0.0294 0.3381 0.3381
Schistosoma mansoni carbonic anhydrase-related 0.0294 0.3381 0.3381
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0061 0.0277 0.5
Echinococcus multilocularis acetylcholinesterase 0.0358 0.424 0.424
Echinococcus granulosus neuroligin 0.0061 0.0277 0.0277
Schistosoma mansoni hypothetical protein 0.0294 0.3381 0.3381
Toxoplasma gondii hypothetical protein 0.0294 0.3381 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0791 1 1
Onchocerca volvulus 0.0061 0.0277 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0294 0.3381 0.3381
Mycobacterium ulcerans carboxylesterase, LipT 0.0061 0.0277 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0061 0.0277 0.0277
Echinococcus granulosus acetylcholinesterase 0.0358 0.424 0.424
Loa Loa (eye worm) carboxylesterase 0.0061 0.0277 0.0277
Echinococcus granulosus carboxylesterase 5A 0.0358 0.424 0.424
Echinococcus multilocularis carbonic anhydrase 0.0294 0.3381 0.3381
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0791 1 1
Brugia malayi Carboxylesterase family protein 0.0358 0.424 0.424
Schistosoma mansoni carbonic anhydrase 0.0294 0.3381 0.3381
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0791 1 1
Echinococcus multilocularis carbonic anhydrase 0.0294 0.3381 0.3381
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0791 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0791 1 1
Loa Loa (eye worm) carboxylesterase 0.0358 0.424 0.424
Echinococcus granulosus carbonic anhydrase 0.0294 0.3381 0.3381
Loa Loa (eye worm) hypothetical protein 0.0061 0.0277 0.0277
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0791 1 1
Onchocerca volvulus 0.0061 0.0277 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0061 0.0277 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0061 0.0277 0.0277
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0061 0.0277 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0294 0.3381 0.3381
Schistosoma mansoni carbonic anhydrase-related 0.0294 0.3381 0.3381
Loa Loa (eye worm) hypothetical protein 0.0061 0.0277 0.0277
Brugia malayi hypothetical protein 0.0061 0.0277 0.0277
Onchocerca volvulus 0.0061 0.0277 0.5
Echinococcus granulosus acetylcholinesterase 0.0358 0.424 0.424
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0061 0.0277 0.0277
Schistosoma mansoni gliotactin 0.0061 0.0277 0.0277
Echinococcus granulosus BC026374 protein S09 family 0.0061 0.0277 0.0277
Giardia lamblia Phosphatidylinositol 4-kinase 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.0061 0.0277 0.0277
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.004 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0294 0.3381 0.3381
Brugia malayi Carboxylesterase family protein 0.0061 0.0277 0.0277
Loa Loa (eye worm) carboxylesterase 0.0061 0.0277 0.0277
Schistosoma mansoni BC026374 protein (S09 family) 0.0061 0.0277 0.0277
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0061 0.0277 0.5
Brugia malayi Carboxylesterase family protein 0.0061 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.0061 0.0277 0.0277
Plasmodium falciparum carbonic anhydrase 0.0294 0.3381 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0061 0.0277 0.0277
Brugia malayi Carboxylesterase family protein 0.0061 0.0277 0.0277
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0294 0.3381 0.3381
Echinococcus multilocularis para nitrobenzyl esterase 0.0061 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.0294 0.3381 0.3381
Loa Loa (eye worm) carbonic anhydrase 3 0.0791 1 1
Leishmania major carbonic anhydrase-like protein 0.0791 1 1
Echinococcus multilocularis neuroligin 0.0061 0.0277 0.0277
Echinococcus multilocularis acetylcholinesterase 0.0358 0.424 0.424
Echinococcus multilocularis carbonic anhydrase II 0.0791 1 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.3381 0.3381
Loa Loa (eye worm) hypothetical protein 0.0358 0.424 0.424
Loa Loa (eye worm) hypothetical protein 0.0294 0.3381 0.3381
Schistosoma mansoni acetylcholinesterase 0.0061 0.0277 0.0277
Brugia malayi Carboxylesterase family protein 0.0358 0.424 0.424
Echinococcus multilocularis carboxylesterase 5A 0.0358 0.424 0.424
Echinococcus granulosus carbonic anhydrase II 0.0791 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0294 0.3381 0.3381
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0358 0.424 0.424
Echinococcus granulosus carbonic anhydrase 0.0294 0.3381 0.3381
Echinococcus granulosus tm gpcr rhodopsin 0.0615 0.7662 0.7662
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0294 0.3381 0.3381
Echinococcus granulosus para nitrobenzyl esterase 0.0061 0.0277 0.0277
Onchocerca volvulus 0.0061 0.0277 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0061 0.0277 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0615 0.7662 0.7662
Schistosoma mansoni neuroligin 3 (S09 family) 0.0061 0.0277 0.0277
Echinococcus multilocularis carbonic anhydrase 0.0294 0.3381 0.3381
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0061 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.0061 0.0277 0.0277

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 22 nM Inhibition of PI4K3beta (unknown origin) ChEMBL. 23726345
IC50 (ADMET) > 30 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 23726345
permeability (ADMET) = 18 ucm/s Permeability across apical to basolateral side in human Caco2 cells ChEMBL. 23726345

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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