Detailed information for compound 1667997

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.335 | Formula: C14H19F3N6O2
  • H donors: 1 H acceptors: 4 LogP: 1.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCNc1nc(nc2c1nnn2C[C@H]1CCCO1)C(F)(F)F
  • InChi: 1S/C14H19F3N6O2/c1-24-6-3-5-18-11-10-12(20-13(19-11)14(15,16)17)23(22-21-10)8-9-4-2-7-25-9/h9H,2-8H2,1H3,(H,18,19,20)/t9-/m1/s1
  • InChiKey: AYRQQMPPJNULRI-SECBINFHSA-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 phosphodiesterase 8B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase Get druggable targets OG5_130653 All targets in OG5_130653
Schistosoma japonicum hypothetical protein Get druggable targets OG5_130653 All targets in OG5_130653
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_130653 All targets in OG5_130653
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130653 All targets in OG5_130653
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130653 All targets in OG5_130653
Schistosoma japonicum hypothetical protein Get druggable targets OG5_130653 All targets in OG5_130653
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase Get druggable targets OG5_130653 All targets in OG5_130653
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_130653 All targets in OG5_130653
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130653 All targets in OG5_130653
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130653 All targets in OG5_130653
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
Schistosoma mansoni inositol monophosphatase 0.0038 0.0548 0.0548
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0604 0.0668
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0075 0.1248
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0604 1
Brugia malayi beta-lactamase family protein 0.0039 0.0604 0.0764
Onchocerca volvulus 0.0039 0.0604 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0266 0.44
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0604 0.0256
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.1378 0.1298
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0121 0.3426 0.4333
Brugia malayi Importin beta-1 subunit 0.0029 0.0266 0.0336
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0999 0.1263
Schistosoma mansoni hypothetical protein 0.0035 0.0449 0.0449
Leishmania major hypothetical protein, conserved 0.0039 0.0604 0.4381
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.0121 0.3426 0.3426
Plasmodium vivax importin-beta 2, putative 0.0029 0.0266 0.44
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1378 1
Brugia malayi Inositol-1 0.0038 0.0548 0.0693
Schistosoma mansoni inositol monophosphatase 0.0038 0.0548 0.0548
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1378 1
Brugia malayi beta-lactamase family protein 0.0039 0.0604 0.0764
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0548 0.9082
Loa Loa (eye worm) hypothetical protein 0.0039 0.0604 0.0604
Mycobacterium tuberculosis Conserved protein 0.0039 0.0604 0.0256
Loa Loa (eye worm) inositol-1 0.0038 0.0548 0.0548
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0604 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0604 0.0256
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0548 0.9082
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0604 0.0604
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1378 1
Loa Loa (eye worm) beta-lactamase 0.0039 0.0604 0.0604
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0548 0.9082
Echinococcus multilocularis snurportin 1 0.0313 1 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0075 0.1248
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0604 0.0256
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0604 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0604 0.0604
Brugia malayi follicle stimulating hormone receptor 0.0252 0.7907 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0604 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0548 0.9082
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0548 0.9082
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0604 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0604 1
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0266 0.0266
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.1378 0.1378
Plasmodium falciparum importin beta, putative 0.0029 0.0266 1
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0121 0.3426 0.3426
Loa Loa (eye worm) hypothetical protein 0.0039 0.0604 0.0604
Leishmania major importin beta-1 subunit, putative 0.0024 0.0075 0.0547
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.1378 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0604 0.0604
Schistosoma mansoni hypothetical protein 0.0313 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0604 1
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0121 0.3426 0.3426
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0252 0.7907 0.7907
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0604 0.0256
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0604 0.0764
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0548 0.0548
Schistosoma mansoni importin beta-1 0.0029 0.0266 0.0266
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0449 0.0567
Loa Loa (eye worm) hypothetical protein 0.0112 0.3115 0.3115
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0548 0.9082
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0604 0.0256
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0604 0.0668
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0548 0.0548
Loa Loa (eye worm) hypothetical protein 0.0039 0.0604 0.0604
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0075 0.1248
Onchocerca volvulus 0.0039 0.0604 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0999 0.1263
Brugia malayi RNA, U transporter 1 0.0083 0.2121 0.2682
Echinococcus granulosus importin subunit beta 1 0.0029 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.0029 0.0266 0.0266
Trichomonas vaginalis esterase, putative 0.0039 0.0604 1
Brugia malayi beta-lactamase 0.0039 0.0604 0.0764
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0266 0.44
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0604 0.0604
Mycobacterium tuberculosis Conserved protein 0.0039 0.0604 0.0256
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0075 0.1248
Mycobacterium ulcerans lipase LipD 0.0039 0.0604 0.0668
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0548 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0604 0.0256
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0604 1
Entamoeba histolytica hypothetical protein 0.0024 0.0075 0.1374
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0313 1 1
Toxoplasma gondii ABC1 family protein 0.0039 0.0604 0.4381
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0548 0.5
Onchocerca volvulus 0.0039 0.0604 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0604 0.0604
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.1378 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1378 0.1378
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0548 0.3978
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0604 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0999 0.0999
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0604 1
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0266 0.1927
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1378 0.1378
Loa Loa (eye worm) hypothetical protein 0.0112 0.3115 0.3115
Mycobacterium ulcerans hypothetical protein 0.0039 0.0604 0.0668
Mycobacterium leprae Probable lipase LipE 0.0039 0.0604 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.1378 0.1378
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0604 0.0604
Mycobacterium ulcerans beta-lactamase 0.0039 0.0604 0.0668
Loa Loa (eye worm) hypothetical protein 0.0112 0.3115 0.3115
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0604 0.0604
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0604 0.0256
Loa Loa (eye worm) hypothetical protein 0.0039 0.0604 0.0604
Loa Loa (eye worm) hypothetical protein 0.0035 0.0449 0.0449
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0604 0.0256
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0548 0.3978
Mycobacterium tuberculosis Possible penicillin-binding protein 0.025 0.7847 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of PDE8B expressed in Sf9 insect cells ChEMBL. 22858141

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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