Detailed information for compound 1045099

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.493 | Formula: C28H21F4N5O
  • H donors: 4 H acceptors: 2 LogP: 4.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCc1ccc(cc1)c1cnc2c(c1)c(c[nH]2)c1cccc(c1)NC(=O)Nc1ccc(cc1F)C(F)(F)F
  • InChi: 1S/C28H21F4N5O/c29-24-12-20(28(30,31)32)8-9-25(24)37-27(38)36-21-3-1-2-18(10-21)23-15-35-26-22(23)11-19(14-34-26)17-6-4-16(13-33)5-7-17/h1-12,14-15H,13,33H2,(H,34,35)(H2,36,37,38)
  • InChiKey: RDNOLDWOMGZBPI-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 mitogen-activated protein kinase 8 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 10 Starlite/ChEMBL References
Homo sapiens spleen tyrosine kinase Starlite/ChEMBL References
Homo sapiens inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta Starlite/ChEMBL References
Homo sapiens conserved helix-loop-helix ubiquitous kinase Starlite/ChEMBL References
Homo sapiens LYN proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL References
Homo sapiens insulin-like growth factor 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, putative Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus granulosus insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) TK/INSR protein kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857

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
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0122 0.0666 0.0666
Schistosoma mansoni retinoic acid receptor RXR 0.0122 0.0666 0.1191
Schistosoma mansoni tyrosine kinase 0.0161 0.0919 0.1643
Schistosoma mansoni tyrosine kinase 0.0075 0.0361 0.0644
Loa Loa (eye worm) hypothetical protein 0.0064 0.0293 0.0304
Schistosoma mansoni RAR-like nuclear receptor 0.0122 0.0666 0.1191
Echinococcus granulosus tyrosine protein kinase Lyn 0.0021 0.0012 0.0025
Loa Loa (eye worm) hypothetical protein 0.0064 0.0293 0.0304
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0064 0.0293 0.061
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0058 0.0248 0.0444
Loa Loa (eye worm) nuclear hormone receptor 0.0058 0.0248 0.0258
Brugia malayi Nuclear hormone receptor E75 0.0058 0.0248 0.0248
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0058 0.0248 0.0444
Brugia malayi Nuclear hormone receptor E75 0.0058 0.0248 0.0248
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0122 0.0666 0.1191
Onchocerca volvulus Protein ultraspiracle homolog 0.0122 0.0666 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0122 0.0666 0.1191
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0122 0.0666 0.0692
Loa Loa (eye worm) nuclear receptor NHR-67 0.0058 0.0248 0.0258
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0058 0.0248 0.0444
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0122 0.0666 0.1387
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0064 0.0293 0.0524
Schistosoma mansoni tyrosine kinase 0.0071 0.0333 0.0595
Brugia malayi Protein kinase domain containing protein 0.0161 0.0919 0.0919
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0058 0.0248 0.0444
Brugia malayi hypothetical protein 0.0064 0.0293 0.0293
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0122 0.0666 0.0692
Schistosoma mansoni tyrosine kinase 0.0071 0.0333 0.0595
Loa Loa (eye worm) hypothetical protein 0.0064 0.0293 0.0304
Brugia malayi ecdysone receptor 0.0058 0.0248 0.0248
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.1504 0.9627 1
Schistosoma mansoni nuclear hormone receptor 0.0058 0.0248 0.0444
Loa Loa (eye worm) hypothetical protein 0.0064 0.0293 0.0304
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0122 0.0666 0.1387
Schistosoma mansoni tyrosine kinase 0.0261 0.1565 0.2797
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0161 0.0919 0.1914
Echinococcus granulosus insulin receptor 0.0161 0.0919 0.1914
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Loa Loa (eye worm) hypothetical protein 0.0122 0.0666 0.0692
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0557 0.3488 0.6235
Brugia malayi Furin-like cysteine rich region family protein 0.0075 0.0361 0.0361
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0122 0.0666 0.0666
Brugia malayi Stress-activated protein kinase jnk-1 0.0557 0.3488 0.3488
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0058 0.0248 0.0517
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0122 0.0666 0.1387
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0122 0.0666 0.1387
Schistosoma mansoni thyroid hormone receptor 0.0882 0.5594 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0122 0.0666 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0122 0.0666 0.0666
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0058 0.0248 0.0444
Schistosoma mansoni tyrosine kinase 0.0075 0.0361 0.0644
Loa Loa (eye worm) hypothetical protein 0.0064 0.0293 0.0304
Schistosoma mansoni steroid hormone receptor ad4bp 0.0122 0.0666 0.1191
Schistosoma mansoni nuclear hormone receptor 0.0058 0.0248 0.0444
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0122 0.0666 0.1191
Schistosoma mansoni tyrosine kinase 0.0071 0.0333 0.0595
Echinococcus multilocularis tyrosine protein kinase shark 0.0271 0.1633 0.292
Echinococcus multilocularis thyroid hormone receptor alpha 0.0882 0.5594 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0122 0.0666 0.1191
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0122 0.0666 0.1191
Echinococcus granulosus nuclear receptor nhr 48 0.0058 0.0248 0.0517
Echinococcus granulosus c-Jun N-terminal kinases 0.0557 0.3488 0.7262
Loa Loa (eye worm) hypothetical protein 0.0122 0.0666 0.0692
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0058 0.0248 0.0444
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0122 0.0666 0.0666
Echinococcus multilocularis FTZ F1 alpha 0.0122 0.0666 0.1191
Brugia malayi steroid hormone receptor 0.0122 0.0666 0.0666
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0122 0.0666 0.1191
Brugia malayi ecdysteroid receptor 0.0122 0.0666 0.0666
Brugia malayi hypothetical protein 0.0058 0.0248 0.0248
Echinococcus granulosus Nuclear hormone receptor HR96 0.0058 0.0248 0.0517
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0064 0.0293 0.0524
Brugia malayi tailless protein 0.0058 0.0248 0.0248
Loa Loa (eye worm) DR-78 0.0058 0.0248 0.0258
Loa Loa (eye worm) hypothetical protein 0.0122 0.0666 0.0692
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0122 0.0666 0.0692
Schistosoma mansoni tyrosine kinase 0.0271 0.1633 0.292
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Schistosoma mansoni nuclear receptor 0.0058 0.0248 0.0444
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0075 0.0361 0.0751
Brugia malayi Steroid receptor seven-up type 2 0.0122 0.0666 0.0666
Loa Loa (eye worm) hypothetical protein 0.0122 0.0666 0.0692
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0122 0.0666 0.0666
Brugia malayi hypothetical protein 0.0058 0.0248 0.0248
Brugia malayi Nuclear hormone receptor-like 1 0.1504 0.9627 0.9627
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0122 0.0666 0.1191
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0058 0.0248 0.0444
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0122 0.0666 0.1191
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0122 0.0666 0.0692
Echinococcus granulosus epidermal growth factor receptor 0.0075 0.0361 0.0751
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0122 0.0666 0.0666
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0122 0.0666 0.1191
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0122 0.0666 0.0692
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0122 0.0666 0.0666
Loa Loa (eye worm) hypothetical protein 0.0086 0.0434 0.0451
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0122 0.0666 0.0666
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.076 0.4803 1
Loa Loa (eye worm) hypothetical protein 0.1498 0.9582 0.9954
Loa Loa (eye worm) hypothetical protein 0.0122 0.0666 0.0692
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0058 0.0248 0.0248
Echinococcus granulosus Nuclear hormone receptor HR96 0.0058 0.0248 0.0517
Loa Loa (eye worm) hypothetical protein 0.0122 0.0666 0.0692
Loa Loa (eye worm) hypothetical protein 0.0122 0.0666 0.0692
Schistosoma mansoni hypothetical protein 0.076 0.4803 0.8586
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0122 0.0666 0.1387
Brugia malayi nuclear hormone receptor family member nhr-6 0.0058 0.0248 0.0248
Echinococcus multilocularis epidermal growth factor receptor 0.0075 0.0361 0.0644
Echinococcus multilocularis nuclear receptor nhr 48 0.0058 0.0248 0.0444
Brugia malayi photoreceptor-specific nuclear receptor 0.0122 0.0666 0.0666
Echinococcus granulosus epidermal growth factor receptor 0.0075 0.0361 0.0751
Brugia malayi nuclear receptor NHR-67 0.0058 0.0248 0.0248
Brugia malayi nuclear hormone receptor 0.0058 0.0248 0.0248
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0064 0.0293 0.0524
Schistosoma mansoni nuclear receptor 0.0058 0.0248 0.0444
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0122 0.0666 0.0666
Schistosoma mansoni zinc finger protein 0.0058 0.0248 0.0444
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0122 0.0666 0.0666
Brugia malayi nuclear hormone receptor 0.0122 0.0666 0.0666
Brugia malayi conserved hypotetical protein 0.0058 0.0248 0.0248
Brugia malayi orphan nuclear receptor NR2E1 0.0058 0.0248 0.0248
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0122 0.0666 0.0692
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0122 0.0666 0.1191
Brugia malayi Protein kinase domain containing protein 0.009 0.0461 0.0461
Echinococcus multilocularis ecdysone induced protein 78C 0.0122 0.0666 0.1191
Schistosoma mansoni tyrosine kinase 0.0075 0.0361 0.0644
Echinococcus granulosus thyroid hormone receptor alpha 0.0058 0.0248 0.0517
Loa Loa (eye worm) steroid hormone receptor 0.0122 0.0666 0.0692
Echinococcus multilocularis 0.0021 0.0009 0.0016
Echinococcus granulosus FTZ F1 alpha 0.0122 0.0666 0.1387
Echinococcus granulosus ecdysone induced protein 78C 0.0122 0.0666 0.1387
Loa Loa (eye worm) TK/INSR protein kinase 0.0161 0.0919 0.0955
Schistosoma mansoni thyroid hormone receptor 0.0882 0.5594 1
Brugia malayi Nuclear hormone receptor-like 1 0.1504 0.9627 0.9627
Onchocerca volvulus Bile acid receptor homolog 0.0122 0.0666 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Schistosoma mansoni coup transcription factor 0.0122 0.0666 0.1191
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0122 0.0666 0.1191
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0058 0.0248 0.0517
Brugia malayi nuclear receptor RXR 0.0058 0.0248 0.0248
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0122 0.0666 0.1387
Schistosoma mansoni nuclear receptor nhr-48 0.0058 0.0248 0.0444
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0122 0.0666 0.0666
Brugia malayi nuclear receptor NHR-88 0.0058 0.0248 0.0248
Echinococcus multilocularis epidermal growth factor receptor 0.0075 0.0361 0.0644
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0557 0.3488 0.3623
Echinococcus granulosus tyrosine protein kinase shark 0.0271 0.1633 0.3401
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Brugia malayi nuclear receptor NHR-88 0.0122 0.0666 0.0666
Schistosoma mansoni nuclear hormone receptor 0.0122 0.0666 0.1191
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0058 0.0248 0.0258
Schistosoma mansoni tyrosine kinase 0.0161 0.0919 0.1643
Echinococcus multilocularis insulin receptor 0.0161 0.0919 0.1643
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0122 0.0666 0.1387
Loa Loa (eye worm) hypothetical protein 0.0122 0.0666 0.0692
Brugia malayi nuclear receptor RXR 0.0064 0.0293 0.0293
Loa Loa (eye worm) TK/EGFR protein kinase 0.0075 0.0361 0.0375
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0161 0.0919 0.1643
Brugia malayi hypothetical protein 0.0064 0.0293 0.0293
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0122 0.0666 0.1191
Loa Loa (eye worm) hypothetical protein 0.0058 0.0248 0.0258
Schistosoma mansoni serine/threonine protein kinase 0.0557 0.3488 0.6235
Brugia malayi nuclear hormone receptor family member odr-7 0.0058 0.0248 0.0248
Onchocerca volvulus 0.0122 0.0666 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0122 0.0666 0.0692
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0122 0.0666 0.0666
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0122 0.0666 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.076 0.4803 0.8586

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 32 nM Inhibition of IKK1 ChEMBL. 19394223
IC50 (binding) = 40 nM Inhibition of LYN ChEMBL. 19394223
IC50 (binding) = 50 nM Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system ChEMBL. 19394223
IC50 (binding) = 79 nM Inhibition of IKK2 ChEMBL. 19394223
IC50 (binding) = 79 nM Inhibition of JNK1 ChEMBL. 19394223
IC50 (binding) = 80 nM Inhibition of SYK ChEMBL. 19394223
IC50 (binding) = 250 nM Inhibition of JNK3 ChEMBL. 19394223

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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