Detailed information for compound 1563145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.567 | Formula: C27H31N5O2
  • H donors: 2 H acceptors: 3 LogP: 4.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1c1ccc2n1nc(nc2)Nc1ccc(cc1)C1CCN(CC1)C[C@@H](O)C
  • InChi: 1S/C27H31N5O2/c1-19(33)18-31-15-13-21(14-16-31)20-7-9-22(10-8-20)29-27-28-17-23-11-12-25(32(23)30-27)24-5-3-4-6-26(24)34-2/h3-12,17,19,21,33H,13-16,18H2,1-2H3,(H,29,30)/t19-/m0/s1
  • InChiKey: DAFXRPXUCAFTRI-IBGZPJMESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Janus kinase 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glycoprotein Antigen 5 0.0068 0.0564 0.1438
Schistosoma mansoni DNA helicase recq1 0.0031 0.0163 0.0192
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.041 0.0467
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.013 0.2674
Onchocerca volvulus 0.0068 0.0564 0.045
Schistosoma mansoni hypothetical protein 0.0037 0.0226 0.0267
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.019 0.0224
Loa Loa (eye worm) hypothetical protein 0.0355 0.3653 0.4301
Schistosoma mansoni hypothetical protein 0.0017 0.0014 0.0016
Entamoeba histolytica Flap nuclease, putative 0.0029 0.0144 0.7466
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Echinococcus multilocularis pyruvate kinase 0.0019 0.0037 0.006
Echinococcus granulosus pyruvate kinase 0.0037 0.0232 0.0571
Trichomonas vaginalis DNA helicase recq1, putative 0.0044 0.0309 0.0647
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0564 0.0664
Echinococcus multilocularis flap endonuclease 1 0.0029 0.0144 0.0341
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.013 0.3376
Plasmodium vivax SET domain protein, putative 0.0033 0.019 0.4418
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0034 0.0193 0.0064
Loa Loa (eye worm) hypothetical protein 0.0054 0.041 0.0482
Plasmodium falciparum cysteine repeat modular protein 1 0.0051 0.0384 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0026 0.0115 0.2267
Chlamydia trachomatis pyruvate kinase 0.0037 0.0232 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.019 0.0224
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.041 0.0467
Echinococcus granulosus pyruvate kinase 0.0019 0.0037 0.006
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.019 0.0461
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0029 0.0144 0.0015
Echinococcus granulosus bloom syndrome protein 0.0044 0.0309 0.0771
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0031 0.0163 0.0192
Giardia lamblia Pyruvate kinase 0.0037 0.0232 1
Toxoplasma gondii kringle domain-containing protein 0.0051 0.0384 1
Trichomonas vaginalis pyruvate kinase, putative 0.0037 0.0232 0.0347
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0804 0.8494 1
Trichomonas vaginalis set domain proteins, putative 0.0265 0.2685 1
Leishmania major pyruvate kinase 0.0037 0.0232 0.0104
Schistosoma mansoni hypothetical protein 0.0017 0.0014 0.0016
Brugia malayi Trypsin family protein 0.0068 0.0564 0.0649
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.013 0.013
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0031 0.0163 0.4247
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.019 0.0224
Leishmania major pyruvate kinase 0.0037 0.0232 0.0104
Echinococcus granulosus transmembrane protease serine 3 0.0068 0.0564 0.1438
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0031 0.0163 0.3638
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0.0384 0.0384
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.041 0.0482
Onchocerca volvulus 0.0068 0.0564 0.045
Brugia malayi hypothetical protein 0.0018 0.0024 0.0012
Onchocerca volvulus 0.0068 0.0564 0.045
Brugia malayi Kringle domain containing protein 0.0051 0.0384 0.0437
Echinococcus multilocularis pyruvate kinase 0.0037 0.0232 0.0571
Echinococcus granulosus geminin 0.0372 0.3841 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0034 0.0193 0.0064
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.013 0.013
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0099 0.0116
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0232 0.0274
Loa Loa (eye worm) trypsin family protein 0.0068 0.0564 0.0664
Loa Loa (eye worm) hypothetical protein 0.0029 0.0146 0.0171
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0026 0.0109 0.2839
Echinococcus multilocularis pyruvate kinase 0.0019 0.0037 0.006
Echinococcus multilocularis pyruvate kinase 0.0037 0.0232 0.0571
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0232 0.0051
Loa Loa (eye worm) hypothetical protein 0.0031 0.0163 0.0192
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0034 0.0193 0.0193
Schistosoma mansoni hypothetical protein 0.0372 0.3841 0.4522
Trypanosoma brucei pyruvate kinase 1, putative 0.0037 0.0232 0.0104
Brugia malayi Pyruvate kinase, muscle isozyme 0.0037 0.0232 0.0258
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0177 0.0426
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0232 0.0274
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Giardia lamblia Sgs1 DNA helicase, putative 0.0031 0.0163 0.6456
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0031 0.0163 0.039
Echinococcus multilocularis transmembrane protease serine 3 0.0068 0.0564 0.1438
Schistosoma mansoni blooms syndrome DNA helicase 0.0029 0.0139 0.0164
Loa Loa (eye worm) hypothetical protein 0.0051 0.0384 0.0452
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0068 0.0564 0.1438
Echinococcus multilocularis tissue type plasminogen activator 0.0051 0.0384 0.0967
Echinococcus granulosus pyruvate kinase 0.0019 0.0037 0.006
Loa Loa (eye worm) hypothetical protein 0.0037 0.0226 0.0267
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0031 0.0163 0.039
Schistosoma mansoni flap endonuclease-1 0.0026 0.0114 0.0134
Loa Loa (eye worm) TK/ROR protein kinase 0.0053 0.0402 0.0474
Echinococcus granulosus enteropeptidase 0.0068 0.0564 0.1438
Treponema pallidum ATP-dependent DNA helicase 0.0016 0.00000000013716 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0111 0.013
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.013 0.2674
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0031 0.0163 0.039
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Toxoplasma gondii pyruvate kinase PyK1 0.0037 0.0232 0.6053
Mycobacterium leprae Probable pyruvate kinase PykA 0.0037 0.0232 0.5
Trypanosoma brucei pyruvate kinase 1 0.0037 0.0232 0.0104
Echinococcus multilocularis geminin 0.0372 0.3841 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0232 0.0274
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0564 0.0664
Loa Loa (eye worm) RecQ helicase 0.0044 0.0309 0.0363
Schistosoma mansoni hypothetical protein 0.0372 0.3841 0.4522
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0042 0.0279 0.6964
Loa Loa (eye worm) hypothetical protein 0.0028 0.013 0.0153
Leishmania major hypothetical protein, conserved 0.0051 0.0384 0.0258
Toxoplasma gondii pyruvate kinase PyKII 0.0019 0.0037 0.0958
Brugia malayi Trypsin family protein 0.0068 0.0564 0.0649
Loa Loa (eye worm) hypothetical protein 0.0804 0.8494 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0068 0.0564 0.1438
Echinococcus granulosus flap endonuclease 1 0.0029 0.0144 0.0341
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0804 0.8494 1
Trypanosoma brucei pyroglutamyl-peptidase I, putative 0.0944 1 1
Schistosoma mansoni pyruvate kinase 0.0037 0.0232 0.0274
Schistosoma mansoni DNA helicase recq5 0.0031 0.0163 0.0192
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0232 0.0051
Brugia malayi Trypsin family protein 0.0804 0.8494 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.019 0.0224
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0226 0.0251
Plasmodium falciparum flap endonuclease 1 0.0029 0.0144 0.3096
Onchocerca volvulus 0.0265 0.2685 0.3004
Brugia malayi Bloom's syndrome protein homolog 0.0044 0.0309 0.0348
Schistosoma mansoni hypothetical protein 0.0068 0.0564 0.0664
Loa Loa (eye worm) hypothetical protein 0.0804 0.8494 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0564 0.0664
Plasmodium falciparum pyruvate kinase 0.0037 0.0232 0.5635
Brugia malayi hypothetical protein 0.0068 0.0564 0.0649
Brugia malayi Cytochrome P450 family protein 0.0025 0.0099 0.01
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0029 0.0144 0.3757
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0068 0.0564 0.1438
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0051 0.0384 1
Brugia malayi Flap endonuclease-1 0.0029 0.0144 0.0154
Loa Loa (eye worm) hypothetical protein 0.0068 0.0564 0.0664
Mycobacterium ulcerans hypothetical protein 0.0068 0.0564 1
Trypanosoma cruzi pyroglutamyl-peptidase I, putative 0.0944 1 1
Echinococcus multilocularis bloom syndrome protein 0.0044 0.0309 0.0771
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Loa Loa (eye worm) hypothetical protein 0.0068 0.0564 0.0664
Trichomonas vaginalis DNA helicase recq, putative 0.0044 0.0309 0.0647
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0031 0.0163 0.039
Brugia malayi hypothetical protein 0.0136 0.1297 0.1514
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0068 0.0564 0.0649
Schistosoma mansoni hypothetical protein 0.0051 0.0384 0.0452
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.019 0.0461
Onchocerca volvulus 0.0736 0.776 0.9116
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.019 0.0224
Loa Loa (eye worm) hypothetical protein 0.0017 0.0014 0.0016
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0029 0.0144 0.0015
Brugia malayi Pre-SET motif family protein 0.0233 0.2338 0.2741
Echinococcus granulosus pyruvate kinase 0.0019 0.0037 0.006
Echinococcus multilocularis enteropeptidase 0.0068 0.0564 0.1438
Onchocerca volvulus 0.0068 0.0564 0.045
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0029 0.0144 0.0144
Plasmodium vivax flap endonuclease 1, putative 0.0029 0.0144 0.3096
Schistosoma mansoni pyruvate kinase 0.0019 0.0037 0.0043
Schistosoma mansoni hypothetical protein 0.0017 0.0014 0.0016
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.0232 0.0232
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0014 0.0016
Loa Loa (eye worm) pyruvate kinase-PB 0.0026 0.0111 0.013
Brugia malayi Pyruvate kinase, M2 isozyme 0.0037 0.0232 0.0258
Giardia lamblia Flap structure-specific endonuclease 0.0029 0.0144 0.5494
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0232 0.0274
Onchocerca volvulus 0.0804 0.8494 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.019 0.0461
Entamoeba histolytica recQ family helicase, putative 0.0034 0.0193 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.013 0.2674
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.019 0.4953
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0031 0.0163 0.0176
Onchocerca volvulus 0.0068 0.0564 0.045
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0037 0.0232 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0564 0.0664
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0068 0.0564 0.0664
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0068 0.0564 0.1438
Echinococcus granulosus Mastin 0.0068 0.0564 0.1438
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Loa Loa (eye worm) flap endonuclease-1 0.0029 0.0144 0.017
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0031 0.0163 0.4247
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0233 0.2338 0.2753
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0564 0.0664
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0564 0.1438
Loa Loa (eye worm) hypothetical protein 0.0068 0.0564 0.0664
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0031 0.0163 0.0176
Trypanosoma cruzi Cysteine peptidase, Clan CF, family C15 0.0944 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0564 0.0664
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Brugia malayi Pre-SET motif family protein 0.0033 0.019 0.0208
Schistosoma mansoni hypothetical protein 0.0068 0.0564 0.0664
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0068 0.0564 0.0664
Brugia malayi Trypsin-like protease protein 5 0.0068 0.0564 0.0649
Schistosoma mansoni pyruvate kinase 0.0037 0.0232 0.0274
Onchocerca volvulus 0.0051 0.0384 0.0233
Plasmodium vivax pyruvate kinase, putative 0.0037 0.0232 0.5635
Echinococcus multilocularis Mastin 0.0068 0.0564 0.1438
Brugia malayi hypothetical protein 0.0028 0.013 0.0137
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664
Brugia malayi Protein kinase domain containing protein 0.0053 0.0402 0.0458
Entamoeba histolytica pyruvate kinase, putative 0.0026 0.0111 0.5735
Echinococcus multilocularis pyruvate kinase 0.0019 0.0037 0.006
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.0232 0.0232
Echinococcus granulosus pyruvate kinase 0.0037 0.0232 0.0571
Echinococcus multilocularis pyruvate kinase 0.0029 0.0148 0.035
Echinococcus granulosus tissue type plasminogen activator 0.0051 0.0384 0.0967
Brugia malayi Trypsin family protein 0.0068 0.0564 0.0649
Schistosoma mansoni hypothetical protein 0.0017 0.0014 0.0016
Trichomonas vaginalis DNA helicase recq, putative 0.0034 0.0193 0.0193
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0232 0.0051
Trichomonas vaginalis pyruvate kinase, putative 0.0037 0.0232 0.0347
Schistosoma mansoni cercarial elastase (S01 family) 0.0068 0.0564 0.0664

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 nM Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay ChEMBL. 22041060
T1/2 (ADMET) = 7 min Half life in CD1 mouse liver microsomes at 0.5 uM preincubated for 10 mins before NADPH and UDPGA challenge ChEMBL. 22041060

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.