Detailed information for compound 1989434

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.507 | Formula: C26H24N6O4
  • H donors: 2 H acceptors: 5 LogP: 2.72 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC1)Nc1nccc(c1)Oc1ccc(nc1)NC(=O)c1c(C)n(n(c1=O)c1ccccc1)C
  • InChi: 1S/C26H24N6O4/c1-16-23(26(35)32(31(16)2)18-6-4-3-5-7-18)25(34)29-21-11-10-20(15-28-21)36-19-12-13-27-22(14-19)30-24(33)17-8-9-17/h3-7,10-15,17H,8-9H2,1-2H3,(H,27,30,33)(H,28,29,34)
  • InChiKey: UMMZZOSIEGYDTO-UHFFFAOYSA-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 MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL No references
Homo sapiens kinase insert domain receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
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
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.9302 1
Loa Loa (eye worm) carboxylesterase 0.0159 0.8563 0.8563
Schistosoma mansoni plexin 0.0012 0.0053 0.0061
Onchocerca volvulus 0.0027 0.0905 0.0397
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0027 0.0905 0.1057
Echinococcus multilocularis acetylcholinesterase 0.0159 0.8563 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0027 0.0905 0.5
Loa Loa (eye worm) plexin A 0.0025 0.078 0.078
Brugia malayi Carboxylesterase family protein 0.0027 0.0905 0.0905
Mycobacterium ulcerans carboxylesterase, LipT 0.0027 0.0905 0.5
Loa Loa (eye worm) carboxylesterase 0.0027 0.0905 0.0905
Schistosoma mansoni neuroligin 3 (S09 family) 0.0027 0.0905 0.1057
Brugia malayi Carboxylesterase family protein 0.0027 0.0905 0.0905
Echinococcus granulosus BC026374 protein S09 family 0.0027 0.0905 0.1057
Loa Loa (eye worm) hypothetical protein 0.0015 0.0213 0.0213
Onchocerca volvulus 0.0027 0.0905 0.0397
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0159 0.8563 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0027 0.0905 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0027 0.0905 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0905 0.0905
Loa Loa (eye worm) hypothetical protein 0.0159 0.8563 0.8563
Echinococcus multilocularis neuroligin 0.0027 0.0905 0.1057
Brugia malayi plexin A 0.0025 0.078 0.078
Schistosoma mansoni gliotactin 0.0027 0.0905 0.1057
Loa Loa (eye worm) hypothetical protein 0.0021 0.0558 0.0558
Schistosoma mansoni hypothetical protein 0.0012 0.0053 0.0061
Echinococcus multilocularis acetylcholinesterase 0.0159 0.8563 1
Onchocerca volvulus 0.0027 0.0905 0.0397
Echinococcus granulosus roundabout 2 0.0018 0.0379 0.0443
Loa Loa (eye worm) hypothetical protein 0.0018 0.0379 0.0379
Loa Loa (eye worm) hypothetical protein 0.0027 0.0905 0.0905
Echinococcus granulosus carboxylesterase 5A 0.0159 0.8563 1
Onchocerca volvulus 0.0167 0.9017 0.9674
Loa Loa (eye worm) hypothetical protein 0.0027 0.0905 0.0905
Onchocerca volvulus 0.0027 0.0905 0.0397
Brugia malayi Carboxylesterase family protein 0.0027 0.0905 0.0905
Brugia malayi Plexin repeat family protein 0.0021 0.0558 0.0558
Brugia malayi Carboxylesterase family protein 0.0027 0.0905 0.0905
Schistosoma mansoni acetylcholinesterase 0.0027 0.0905 0.1057
Echinococcus granulosus acetylcholinesterase 0.0159 0.8563 1
Brugia malayi hypothetical protein 0.0027 0.0905 0.0905
Loa Loa (eye worm) acetylcholinesterase 1 0.0159 0.8563 0.8563
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0027 0.0905 0.1057
Echinococcus granulosus neuroglian 0.0014 0.0166 0.0194
Loa Loa (eye worm) hypothetical protein 0.0027 0.0905 0.0905
Loa Loa (eye worm) hypothetical protein 0.0027 0.0905 0.0905
Echinococcus granulosus plexin a4 0.0025 0.078 0.0911
Echinococcus multilocularis BC026374 protein (S09 family) 0.0027 0.0905 0.1057
Echinococcus granulosus twitchin 0.0014 0.0166 0.0194
Loa Loa (eye worm) carboxylesterase 0.0027 0.0905 0.0905
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0213 0.0248
Brugia malayi Carboxylesterase family protein 0.0159 0.8563 0.8563
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0027 0.0905 0.1057
Schistosoma mansoni nephrin 0.0014 0.0166 0.0194
Loa Loa (eye worm) hypothetical protein 0.0159 0.8563 0.8563
Echinococcus multilocularis plexin a4 0.0025 0.078 0.0911
Schistosoma mansoni plexin 0.0021 0.0558 0.0652
Echinococcus multilocularis carboxylesterase 5A 0.0159 0.8563 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0027 0.0905 0.1057
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0905 0.0905
Echinococcus granulosus neuroligin 0.0027 0.0905 0.1057
Trichomonas vaginalis spcc417.12 protein, putative 0.0027 0.0905 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0053
Schistosoma mansoni cell adhesion molecule 0.0015 0.0213 0.0248
Brugia malayi Carboxylesterase family protein 0.0159 0.8563 0.8563
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0027 0.0905 0.1057
Echinococcus granulosus para nitrobenzyl esterase 0.0027 0.0905 0.1057
Loa Loa (eye worm) hypothetical protein 0.0018 0.0379 0.0379
Onchocerca volvulus 0.0027 0.0905 0.0397
Echinococcus granulosus acetylcholinesterase 0.0159 0.8563 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0027 0.0905 0.1057
Echinococcus multilocularis neuroglian 0.0014 0.0166 0.0194
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0027 0.0905 0.5
Echinococcus multilocularis roundabout 2 0.0018 0.0379 0.0443
Loa Loa (eye worm) hypothetical protein 0.0027 0.0905 0.0905
Echinococcus multilocularis para nitrobenzyl esterase 0.0027 0.0905 0.1057

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 2.4 nM BindingDB_Patents: Kinase Assay. Met (h) is incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 250 .mu.M KKKSPGEYVNIEFG, 10 mM MgAcetate and [.gamma.-.sup.33P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 3% phosphoric acid solution. 10 .mu.L, of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting. ChEMBL. No reference
Kd (binding) = 2.4 nM BindingDB_Patents: Kinase Assay. Met (h) is incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 250 .mu.M KKKSPGEYVNIEFG, 10 mM MgAcetate and [.gamma.-.sup.33P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 3% phosphoric acid solution. 10 .mu.L, of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting. ChEMBL. No reference
Kd (binding) = 3.2 nM BindingDB_Patents: Kinase Assay. KDR (h) is incubated with 8 mM MOPS pH 7.0, 0.2 mM EDTA, 0.33 mg/mL myelin basic protein, 10 mM MgAcetate and [.gamma.-.sup.33P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 3% phosphoric acid solution. 10 .mu.L, of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting. 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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