Detailed information for compound 1950947

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 614.615 | Formula: C30H33F3N6O5
  • H donors: 3 H acceptors: 4 LogP: 4.65 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1COc2c(C(=O)N1)c(ccc2)Oc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)C(=O)NC1CCN(CC1)C
  • InChi: 1S/C30H33F3N6O5/c1-4-18-16-43-22-6-5-7-23(25(22)27(41)35-18)44-28-20(30(31,32)33)15-34-29(38-28)37-21-9-8-17(14-24(21)42-3)26(40)36-19-10-12-39(2)13-11-19/h5-9,14-15,18-19H,4,10-13,16H2,1-3H3,(H,35,41)(H,36,40)(H,34,37,38)/t18-/m0/s1
  • InChiKey: LJLCEDCAWYKUPJ-SFHVURJKSA-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 protein tyrosine kinase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Loa Loa (eye worm) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513
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 dihydrofolate reductase 0.0039 0.0023 0.0576
Echinococcus granulosus flap endonuclease 1 0.0023 0 0.0012
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0094 0.01 0.0087
Echinococcus multilocularis flap endonuclease 1 0.0023 0 0.0012
Mycobacterium ulcerans glycosyltransferase 0.0033 0.0013 0.0006
Brugia malayi Pre-SET motif family protein 0.0026 0.0004 0.0109
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0028 0.0007 0.0175
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0135 0.0158 0.3983
Mycobacterium tuberculosis Hypothetical protein 0.0046 0.0032 0.0019
Loa Loa (eye worm) hypothetical protein 0.0104 0.0114 0.2829
Plasmodium falciparum cysteine--tRNA ligase 0.0104 0.0114 0.7186
Brugia malayi glutathione reductase 0.0041 0.0026 0.0642
Echinococcus multilocularis protein tyrosine kinase 0.0305 0.0398 1
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0153 0.0184 0.0177
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0026 0.065
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0135 0.0158 0.3932
Echinococcus granulosus protein tyrosine kinase 0.0305 0.0398 1
Plasmodium vivax flap endonuclease 1, putative 0.0023 0 0.0031
Loa Loa (eye worm) TK/FAK protein kinase 0.0309 0.0403 1
Onchocerca volvulus 0.0104 0.0114 0.4394
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.0026 0.1604
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0025 0.0003 0.0076
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0028 0.0007 0.0408
Loa Loa (eye worm) thymidylate synthase 0.0096 0.0103 0.2563
Mycobacterium ulcerans thymidylate synthase 0.0096 0.0103 0.0096
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.7121 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0094 0.01 0.0087
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0104 0.0114 0.2829
Echinococcus multilocularis dihydrofolate reductase 0.0039 0.0023 0.0576
Plasmodium falciparum flap endonuclease 1 0.0023 0 0.0031
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0104 0.0114 0.2865
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0104 0.0114 0.2829
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0135 0.0159 1
Echinococcus granulosus serotonin transporter 0.0135 0.0158 0.3983
Brugia malayi Dihydrofolate reductase 0.0039 0.0023 0.0569
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0094 0.01 0.0087
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0135 0.0159 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0105 0.0115 0.0102
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.0042 0.0035
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0026 0.0004 0.011
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0026 0.0004 0.011
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0026 0.0012
Toxoplasma gondii thioredoxin reductase 0.0041 0.0026 0.163
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0053 0.0042 0.0029
Schistosoma mansoni aldehyde dehydrogenase 0.0053 0.0042 0.1066
Echinococcus multilocularis thymidylate synthase 0.0096 0.0103 0.2596
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.7121 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0105 0.0115 0.0102
Loa Loa (eye worm) serotonin transporter b 0.0135 0.0158 0.3932
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0096 0.0103 0.009
Loa Loa (eye worm) hypothetical protein 0.0028 0.0007 0.0172
Brugia malayi thymidylate synthase 0.0096 0.0103 0.2563
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0665 0.0904 0.0892
Leishmania major cysteinyl-tRNA synthetase, putative 0.0104 0.0114 0.7177
Brugia malayi Protein kinase domain containing protein 0.0309 0.0403 1
Plasmodium falciparum thioredoxin reductase 0.0041 0.0026 0.163
Chlamydia trachomatis cysteine--tRNA ligase 0.0104 0.0114 0.352
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0004 0.011
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0665 0.0904 0.0898
Onchocerca volvulus 0.0207 0.0259 1
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0028 0.0007 0.0438
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0026 0.065
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.0042 0.0035
Plasmodium vivax SET domain protein, putative 0.0026 0.0004 0.0276
Plasmodium falciparum cysteine--tRNA ligase 0.0104 0.0114 0.7186
Trypanosoma brucei trypanothione reductase 0.0041 0.0026 0.1604
Plasmodium falciparum glutathione reductase 0.0041 0.0026 0.163
Mycobacterium tuberculosis Probable oxidoreductase 0.0105 0.0115 0.0102
Loa Loa (eye worm) solute carrier family 6 member 4 0.0135 0.0158 0.3932
Loa Loa (eye worm) hypothetical protein 0.0135 0.0158 0.3932
Mycobacterium ulcerans aldehyde dehydrogenase 0.0053 0.0042 0.0035
Loa Loa (eye worm) hypothetical protein 0.0135 0.0158 0.3932
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0104 0.0114 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0253 0.0324 1
Loa Loa (eye worm) norepinephrine transporter 0.0135 0.0158 0.3932
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0094 0.01 0.0087
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0026 0.0004 0.0276
Onchocerca volvulus 0.0135 0.0158 0.6108
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0665 0.0904 0.0892
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0028 0.0007 0.0172
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0026 0.163
Echinococcus granulosus histone lysine methyltransferase setb 0.0026 0.0004 0.011
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0026 0.0642
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0039 0.0023 0.001
Toxoplasma gondii aldehyde dehydrogenase 0.0053 0.0042 0.2673
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0253 0.0324 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0039 0.0023 0.001
Brugia malayi hypothetical protein 0.0046 0.0032 0.0798
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0004 0.011
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0028 0.0007 0.0249
Loa Loa (eye worm) flap endonuclease-1 0.0023 0 0.0012
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0094 0.01 0.0087
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0135 0.0159 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0053 0.0042 0.1066
Echinococcus granulosus leucyl tRNA synthetase 0.0104 0.0114 0.2865
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0104 0.0114 0.2865
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0028 0.0007 0.0408
Loa Loa (eye worm) glutathione reductase 0.0041 0.0026 0.0642
Brugia malayi Thioredoxin reductase 0.0041 0.0026 0.0642
Loa Loa (eye worm) dihydrofolate reductase 0.0039 0.0023 0.0569
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0112 0.0126 0.0113
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0096 0.0103 0.2596
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0104 0.0114 0.7177
Echinococcus multilocularis serotonin transporter 0.0135 0.0158 0.3983
Brugia malayi Pre-SET motif family protein 0.0182 0.0224 0.5558
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0028 0.0007 0.0569
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0028 0.0007 0.0175
Echinococcus granulosus cysteinyl tRNA synthetase 0.0104 0.0114 0.2865
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0104 0.0114 0.4384
Onchocerca volvulus 0.0028 0.0007 0.0268
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0153 0.0184 0.0884
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0028 0.0007 0.0408
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0053 0.0042 0.265
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0046 0.0032 0.2002
Treponema pallidum sodium- and chloride- dependent transporter 0.0135 0.0158 0.2118
Onchocerca volvulus 0.0026 0.0004 0.0169
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0096 0.0103 0.009
Schistosoma mansoni aldehyde dehydrogenase 0.0053 0.0042 0.1066
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0032 0.1223
Schistosoma mansoni sodium/chloride dependent transporter 0.0135 0.0158 0.3983
Mycobacterium tuberculosis Probable reductase 0.0094 0.01 0.0087
Leishmania major trypanothione reductase 0.0041 0.0026 0.1604
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0182 0.0224 0.5558
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0104 0.0114 0.2865
Brugia malayi Flap endonuclease-1 0.0023 0 0.0012
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0135 0.0159 1
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0028 0.0007 0.0175
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0153 0.0184 0.5679
Brugia malayi dihydrofolate reductase family protein 0.0039 0.0023 0.0569
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0104 0.0114 0.7177
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0135 0.0159 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0104 0.0114 0.0107
Echinococcus granulosus dihydrofolate reductase 0.0039 0.0023 0.0576
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0104 0.0114 0.7186
Plasmodium vivax cysteine--tRNA ligase, putative 0.0104 0.0114 0.7186
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0004 0.011
Mycobacterium tuberculosis Probable dehydrogenase 0.0094 0.01 0.0087
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0135 0.0159 1
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0023 0 0.0031
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0105 0.0115 0.0102
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0028 0.0007 0.0438
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0028 0.0007 0.0175
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0039 0.0023 0.0016
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0026 0.0004 0.011
Chlamydia trachomatis dihydrofolate reductase 0.0039 0.0023 0.0708
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0153 0.0184 0.3333
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0112 0.0126 0.0113
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0028 0.0007 0.0408
Onchocerca volvulus 0.0096 0.0103 0.3982
Loa Loa (eye worm) hypothetical protein 0.0135 0.0158 0.3932
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0104 0.0114 0.7177
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0028 0.0007 0.0569
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0053 0.0042 0.1066
Echinococcus granulosus thymidylate synthase 0.0096 0.0103 0.2596
Schistosoma mansoni tyrosine kinase 0.0305 0.0398 1
Plasmodium vivax glutathione reductase, putative 0.0041 0.0026 0.163
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0028 0.0007 0.0438
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0665 0.0904 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0004 0.0109
Giardia lamblia Cysteinyl-tRNA synthetase 0.0104 0.0114 1
Trichomonas vaginalis set domain proteins, putative 0.0207 0.0259 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 309 nM BindingDB_Patents: Enzyme Assay. This test uses active PTK2 enzyme (Invitrogen Code PV3832) and poly-Glu-Tyr (4:1, Sigma P-0275) as the kinase substrate. The kinase activity is detected by means of the phosphorylation of the substrate in a DELFIA assay. The phosphorylated substrate is detected with the europium-labelled phosphotyrosine antibody PY20 (Perkin Elmer, No.: AD0038).In order to determine concentration-activity curves with PTK2-inhibitors the compounds are serially diluted in 10% DMSO/H2O and 10 uL of each dilution are dispensed per well in a 96-well microtitre plate (clear U-shaped base plate, Greiner No. 650101) (the inhibitors are tested in duplicates) and mixed with 10 uL/well of PTK2 kinase (0.01 ug/well). PTK2 kinase is diluted accordingly beforehand with kinase dilution buffer (20 mM TRIS/HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol with the addition of freshly prepared BSA (fraction V 1 mg/mL) and DTT (1 mM)). ChEMBL. No reference

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

No literature references available for this target.

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