Detailed information for compound 945026

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.547 | Formula: C29H26FN5O3
  • H donors: 1 H acceptors: 4 LogP: 4.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)Nc1ncnc(c1)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1F
  • InChi: 1S/C29H26FN5O3/c1-38-23-6-4-5-22(17-23)33-27-18-26(31-19-32-27)20-9-11-21(12-10-20)28(36)34-13-15-35(16-14-34)29(37)24-7-2-3-8-25(24)30/h2-12,17-19H,13-16H2,1H3,(H,31,32,33)
  • InChiKey: WUHGUQVLLCVAFP-UHFFFAOYSA-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 breakpoint cluster region Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis active breakpoint cluster region Get druggable targets OG5_131841 All targets in OG5_131841
Echinococcus granulosus active breakpoint cluster region Get druggable targets OG5_131841 All targets in OG5_131841

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
Leishmania major hexokinase, putative 0.027 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.0066 0.2258 1
Toxoplasma gondii pyruvate kinase PyK1 0.0066 0.2258 0.1363
Trypanosoma brucei pyruvate kinase 1 0.0066 0.2258 0.2245
Loa Loa (eye worm) hypothetical protein 0.0066 0.2258 0.2208
Loa Loa (eye worm) hypothetical protein 0.0037 0.1136 0.1079
Echinococcus multilocularis pyruvate kinase 0.0034 0.1036 0.0978
Plasmodium vivax hexokinase, putative 0.027 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.1242 0.5369
Onchocerca volvulus 0.027 1 1
Echinococcus multilocularis active breakpoint cluster region 0.0122 0.4369 0.4333
Leishmania major hexokinase, putative 0.027 1 1
Loa Loa (eye worm) hexokinase type II 0.027 1 1
Schistosoma mansoni hexokinase 0.027 1 1
Loa Loa (eye worm) hexokinase 0.0169 0.618 0.6155
Schistosoma mansoni pyruvate kinase 0.0066 0.2258 0.2258
Mycobacterium ulcerans pyruvate kinase 0.0066 0.2258 0.5
Loa Loa (eye worm) pyruvate kinase-PB 0.0046 0.1498 0.1443
Echinococcus granulosus pyruvate kinase 0.0066 0.2258 0.2208
Loa Loa (eye worm) hexokinase 0.027 1 1
Entamoeba histolytica hexokinase 1 0.027 1 1
Brugia malayi hexokinase type II 0.0086 0.3007 0.2962
Trypanosoma cruzi pyruvate kinase 2, putative 0.0066 0.2258 0.2245
Echinococcus multilocularis pyruvate kinase 0.0052 0.1729 0.1676
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0211 0.0148
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0064 0.0064
Plasmodium falciparum pyruvate kinase 0.0066 0.2258 0.1363
Echinococcus granulosus hexokinase 0.027 1 1
Echinococcus multilocularis hexokinase type 2 0.027 1 1
Trypanosoma cruzi hexokinase, putative 0.027 1 1
Echinococcus granulosus pyruvate kinase 0.0034 0.1036 0.0978
Brugia malayi Hexokinase family protein 0.0084 0.292 0.2874
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0064 0.0064
Plasmodium vivax pyruvate kinase, putative 0.0066 0.2258 0.1363
Echinococcus granulosus pyruvate kinase 0.0034 0.1036 0.0978
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1494 0.1494
Loa Loa (eye worm) hexokinase 0.027 1 1
Brugia malayi pyruvate kinase, muscle isozyme 0.0014 0.0277 0.0214
Chlamydia trachomatis pyruvate kinase 0.0066 0.2258 0.5
Loa Loa (eye worm) pyruvate kinase 0.0066 0.2258 0.2208
Echinococcus granulosus hexokinase 0.027 1 1
Echinococcus granulosus hexokinase 0.027 1 1
Leishmania major pyruvate kinase 0.0066 0.2258 0.2245
Trypanosoma brucei hexokinase 0.027 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0064 0.0064
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.1347 0.1291
Toxoplasma gondii hexokinase 0.027 1 1
Echinococcus multilocularis hexokinase 0.027 1 1
Treponema pallidum hexokinase (hxk) 0.027 1 0.5
Echinococcus multilocularis hexokinase 0.027 1 1
Schistosoma mansoni pyruvate kinase 0.0066 0.2258 0.2258
Echinococcus multilocularis hexokinase 0.027 1 1
Loa Loa (eye worm) pyruvate kinase 0.0014 0.0277 0.0214
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.1242 0.5369
Onchocerca volvulus 0.0169 0.618 0.5066
Onchocerca volvulus 0.027 1 1
Echinococcus granulosus hexokinase type 2 0.027 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0211 0.0148
Brugia malayi Pyruvate kinase, M2 isozyme 0.0066 0.2258 0.2208
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0211 0.0148
Trypanosoma cruzi pyruvate kinase 2, putative 0.0066 0.2258 0.2245
Brugia malayi pyruvate kinase 0.0014 0.0277 0.0214
Echinococcus granulosus pyruvate kinase 0.0066 0.2258 0.2208
Echinococcus multilocularis pyruvate kinase 0.0034 0.1036 0.0978
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.1347 0.1291
Trypanosoma cruzi hexokinase, putative 0.027 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0064 0.0064
Onchocerca volvulus Hexokinase homolog 0.0169 0.618 0.5066
Loa Loa (eye worm) hypothetical protein 0.0086 0.3007 0.2962
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0064 0.0064
Trypanosoma brucei hexokinase 0.027 1 1
Loa Loa (eye worm) pyruvate kinase 0.0066 0.2258 0.2208
Leishmania major pyruvate kinase 0.0066 0.2258 0.2245
Loa Loa (eye worm) hypothetical protein 0.0086 0.3007 0.2962
Plasmodium falciparum hexokinase 0.027 1 1
Echinococcus granulosus pyruvate kinase 0.0034 0.1036 0.0978
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0064 0.0064
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0211 0.0211
Echinococcus granulosus active breakpoint cluster region 0.0122 0.4369 0.4333
Loa Loa (eye worm) hexokinase 0.0084 0.292 0.2874
Trichomonas vaginalis pyruvate kinase, putative 0.0066 0.2258 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.1347 0.1291
Entamoeba histolytica hexokinase 2 0.027 1 1
Loa Loa (eye worm) pyruvate kinase 0.0066 0.2258 0.2208
Onchocerca volvulus 0.027 1 1
Brugia malayi Hexokinase family protein 0.0169 0.618 0.6155
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.002 0.0507 0.0446
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0148
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0211 0.0211
Brugia malayi Pyruvate kinase, muscle isozyme 0.0066 0.2258 0.2208
Brugia malayi Hexokinase family protein 0.027 1 1
Echinococcus multilocularis pyruvate kinase 0.0066 0.2258 0.2208
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0211 0.0148
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.1347 0.1291
Echinococcus multilocularis pyruvate kinase 0.0034 0.1036 0.0978
Echinococcus multilocularis pyruvate kinase 0.0066 0.2258 0.2208
Giardia lamblia Pyruvate kinase 0.0066 0.2258 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1498 0.1443
Schistosoma mansoni pyruvate kinase 0.0034 0.1036 0.1036
Mycobacterium leprae Probable pyruvate kinase PykA 0.0066 0.2258 0.5
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0066 0.2258 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1494 0.1494
Trypanosoma brucei pyruvate kinase 1, putative 0.0066 0.2258 0.2245
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0211 0.0148
Trypanosoma brucei hexokinase, putative 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.674 0.6719

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16.1 uM Inhibition of BCR/ABL (unknown origin) after 40 mins by ADP-Glo kinase assay ChEMBL. 25464886

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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