Detailed information for compound 1828330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.919 | Formula: C24H23ClF3N5O3
  • H donors: 2 H acceptors: 3 LogP: 4.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)(F)F)Nc1cc2c(ncnc2cc1O[C@@H]1COCC1)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C24H23ClF3N5O3/c25-17-9-14(1-2-18(17)26)31-22-16-10-20(32-23(34)33-6-4-24(27,28)5-7-33)21(11-19(16)29-13-30-22)36-15-3-8-35-12-15/h1-2,9-11,13,15H,3-8,12H2,(H,32,34)(H,29,30,31)/t15-/m0/s1
  • InChiKey: UBCHJGBQSIFFHH-HNNXBMFYSA-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 erb-b2 receptor tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
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 multilocularis thyroid hormone receptor alpha 0.0745 1 1
Brugia malayi nuclear hormone receptor 0.0352 0.3909 0.3909
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Brugia malayi nuclear receptor NHR-88 0.0745 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0236 0.2124 0.2124
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0745 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0394 0.4561 0.4561
Loa Loa (eye worm) hypothetical protein 0.0394 0.4561 0.4561
Echinococcus multilocularis nuclear receptor nhr 48 0.0352 0.3909 0.3909
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0745 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0745 1 1
Brugia malayi hypothetical protein 0.0352 0.3909 0.3909
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0352 0.3909 0.3909
Onchocerca volvulus Bile acid receptor homolog 0.0745 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0745 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0394 0.4561 0.4561
Echinococcus granulosus Nuclear hormone receptor HR96 0.0352 0.3909 0.3909
Echinococcus granulosus epidermal growth factor receptor 0.0319 0.3413 0.3413
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0745 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0394 0.4561 0.4561
Brugia malayi nuclear receptor NHR-88 0.0352 0.3909 0.3909
Echinococcus multilocularis 0.0195 0.1489 0.1489
Brugia malayi Nuclear hormone receptor-like 1 0.0745 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0745 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0352 0.3909 0.3909
Schistosoma mansoni nuclear receptor 0.0352 0.3909 0.3909
Brugia malayi nuclear hormone receptor family member odr-7 0.0352 0.3909 0.3909
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0394 0.4561 0.4561
Schistosoma mansoni tyrosine kinase 0.0236 0.2124 0.2124
Echinococcus multilocularis epidermal growth factor receptor 0.0319 0.3413 0.3413
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0745 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0319 0.3413 0.3413
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0745 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0236 0.2124 0.2124
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0745 1 1
Brugia malayi Nuclear hormone receptor E75 0.0352 0.3909 0.3909
Brugia malayi Nuclear hormone receptor E75 0.0352 0.3909 0.3909
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0394 0.4561 0.4561
Schistosoma mansoni zinc finger protein 0.0352 0.3909 0.3909
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0745 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0745 1 1
Schistosoma mansoni thyroid hormone receptor 0.0745 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0745 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0745 1 1
Schistosoma mansoni tyrosine kinase 0.0235 0.2108 0.2108
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0745 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0352 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0394 0.4561 0.4561
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0745 1 1
Brugia malayi conserved hypotetical protein 0.0352 0.3909 0.3909
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0745 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0745 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0745 1 1
Brugia malayi nuclear receptor RXR 0.0394 0.4561 0.4561
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0745 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0745 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0745 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0352 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0352 0.3909 0.3909
Schistosoma mansoni tyrosine kinase 0.0236 0.2124 0.2124
Echinococcus granulosus Nuclear hormone receptor HR96 0.0352 0.3909 0.3909
Brugia malayi orphan nuclear receptor NR2E1 0.0352 0.3909 0.3909
Brugia malayi hypothetical protein 0.0352 0.3909 0.3909
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0352 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0394 0.4561 0.4561
Brugia malayi nuclear hormone receptor 0.0745 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0745 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0352 0.3909 0.3909
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0394 0.4561 0.4561
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0745 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0352 0.3909 0.3909
Loa Loa (eye worm) nuclear receptor NHR-67 0.0352 0.3909 0.3909
Onchocerca volvulus 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Schistosoma mansoni nuclear hormone receptor 0.0352 0.3909 0.3909
Onchocerca volvulus Protein ultraspiracle homolog 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Loa Loa (eye worm) TK/EGFR protein kinase 0.0319 0.3413 0.3413
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Echinococcus granulosus nuclear receptor nhr 48 0.0352 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0745 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0745 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0745 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0352 0.3909 0.3909
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0352 0.3909 0.3909
Brugia malayi nuclear receptor RXR 0.0352 0.3909 0.3909
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0745 1 1
Schistosoma mansoni nuclear hormone receptor 0.0352 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0352 0.3909 0.3909
Schistosoma mansoni tyrosine kinase 0.0235 0.2108 0.2108
Echinococcus multilocularis FTZ F1 alpha 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Schistosoma mansoni coup transcription factor 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0745 1 1
Brugia malayi hypothetical protein 0.0394 0.4561 0.4561
Brugia malayi ecdysone receptor 0.0352 0.3909 0.3909
Schistosoma mansoni RAR-like nuclear receptor 0.0745 1 1
Schistosoma mansoni tyrosine kinase 0.0235 0.2108 0.2108
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0745 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0745 1 1
Schistosoma mansoni tyrosine kinase 0.0319 0.3413 0.3413
Loa Loa (eye worm) DR-78 0.0352 0.3909 0.3909
Echinococcus granulosus ecdysone induced protein 78C 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0394 0.4561 0.4561
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0745 1 1
Schistosoma mansoni thyroid hormone receptor 0.0745 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0745 1 1
Brugia malayi nuclear receptor NHR-67 0.0352 0.3909 0.3909
Schistosoma mansoni nuclear receptor 0.0352 0.3909 0.3909
Echinococcus granulosus FTZ F1 alpha 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Schistosoma mansoni nuclear hormone receptor 0.0745 1 1
Brugia malayi steroid hormone receptor 0.0745 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0352 0.3909 0.3909
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0745 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0352 0.3909 0.3909
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0745 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0745 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0745 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0745 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0394 0.4561 0.4561
Loa Loa (eye worm) hypothetical protein 0.0394 0.4561 0.4561
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0745 1 1
Brugia malayi hypothetical protein 0.0394 0.4561 0.4561
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0745 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0352 0.3909 0.3909
Brugia malayi tailless protein 0.0352 0.3909 0.3909
Brugia malayi nuclear hormone receptor family member nhr-6 0.0352 0.3909 0.3909
Echinococcus multilocularis epidermal growth factor receptor 0.0236 0.2124 0.2124
Loa Loa (eye worm) hypothetical protein 0.0352 0.3909 0.3909
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0745 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.859 uM Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA ChEMBL. 24183742
IC50 (functional) = 1.855 uM Antiproliferative activity against human A431 cells after 72 hrs by SRB assay ChEMBL. 24183742
IC50 (binding) = 5.311 uM Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA ChEMBL. 24183742
IC50 (functional) = 32.3 uM Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M mutant after 72 hrs by SRB assay ChEMBL. 24183742

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24183742

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.