Detailed information for compound 2014282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.571 | Formula: C30H29F3N4O3
  • H donors: 2 H acceptors: 3 LogP: 4.75 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cccc(c1)[C@@H]([C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)CCC(F)(F)F)C(=O)N
  • InChi: 1S/C30H29F3N4O3/c1-18-9-8-12-20(17-18)24(26(34)38)22(15-16-30(31,32)33)28(39)36-27-29(40)37(2)23-14-7-6-13-21(23)25(35-27)19-10-4-3-5-11-19/h3-14,17,22,24,27H,15-16H2,1-2H3,(H2,34,38)(H,36,39)/t22-,24+,27-/m1/s1
  • InChiKey: CRNVUALZNXEPSA-RWCIVJTCSA-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 notch 1 Starlite/ChEMBL References
Homo sapiens notch 3 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_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Plasmodium berghei Rh5 interacting protein, putative Get druggable targets OG5_126619 All targets in OG5_126619
Schistosoma japonicum expressed protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Trichomonas vaginalis nucleolar phosphoprotein p130, putative Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus granulosus crumbs 1 Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein EGF-like Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein Group 2 Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia Hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Schistosoma japonicum expressed protein Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein Group 1 Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Neospora caninum fibrillin-2 precursor, putative Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Plasmodium vivax Rh5 interacting protein, putative Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein EGF-like Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia Notch 2, putative Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus granulosus neurogenic locus notch protein 4 Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein EGF-like Get druggable targets OG5_126619 All targets in OG5_126619
Toxoplasma gondii microneme protein MIC12 Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein EGF-like Get druggable targets OG5_126619 All targets in OG5_126619
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Cryptosporidium parvum extracellular protein with a signal peptide and 9 EGF domains Get druggable targets OG5_126619 All targets in OG5_126619
Onchocerca volvulus Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein EGF-like Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein EGF-like Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus multilocularis neurogenic locus notch protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) Notch2 Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) notch protein Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus multilocularis crumbs 1 Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus granulosus neurogenic locus notch protein Get druggable targets OG5_126619 All targets in OG5_126619
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative Get druggable targets OG5_126619 All targets in OG5_126619
Cryptosporidium hominis ENSANGP00000004359 Get druggable targets OG5_126619 All targets in OG5_126619
Brugia malayi EGF-like domain containing protein Get druggable targets OG5_126619 All targets in OG5_126619
Brugia malayi Calcium binding EGF domain containing protein Get druggable targets OG5_126619 All targets in OG5_126619
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative Get druggable targets OG5_126619 All targets in OG5_126619
Neospora caninum microneme protein, putative Get druggable targets OG5_126619 All targets in OG5_126619
Brugia malayi Calcium binding EGF domain containing protein Get druggable targets OG5_126619 All targets in OG5_126619
Brugia malayi notch-like transmembrane receptor Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein EGF-like Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus multilocularis neurogenic locus notch protein 4 Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia Neurogenic locus notch-like protein Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine protein Get druggable targets OG5_126619 All targets in OG5_126619
Onchocerca volvulus Neurogenic locus notch protein homolog Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein EGF-like Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Brugia malayi Calcium binding EGF domain containing protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Giardia lamblia High cysteine membrane protein Group 1 Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) transmembrane cell adhesion receptor mua-3 Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Plasmodium falciparum Rh5 interacting protein Get druggable targets OG5_126619 All targets in OG5_126619
Toxoplasma gondii calcium binding egf domain-containing protein Get druggable targets OG5_126619 All targets in OG5_126619
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126619 All targets in OG5_126619
Onchocerca volvulus Neurogenic locus notch homolog Get druggable targets OG5_126619 All targets in OG5_126619
Echinococcus multilocularis glioma pathogenesis protein Get druggable targets OG5_126619 All targets in OG5_126619

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
Loa Loa (eye worm) Notch2 0.0168 0.6112 0.6365
Loa Loa (eye worm) hypothetical protein 0.0257 0.9604 1
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0044 0.1261 0.1152
Brugia malayi notch-like transmembrane receptor 0.0257 0.9604 1
Onchocerca volvulus 0.0025 0.0531 0.0413
Echinococcus granulosus notch 0.0032 0.0798 0.0684
Loa Loa (eye worm) notch protein 0.0027 0.0585 0.0609
Loa Loa (eye worm) hypothetical protein 0.0015 0.0123 0.0128
Toxoplasma gondii notch (dsl) domain-containing protein 0.0025 0.0531 1
Brugia malayi EGF-like domain containing protein 0.0015 0.0123 0.0128
Echinococcus multilocularis neurogenic locus notch protein 4 0.0017 0.0189 0.0067
Brugia malayi EGF-like domain containing protein 0.0025 0.0531 0.0553
Toxoplasma gondii microneme protein MIC12 0.002 0.0318 0.5983
Loa Loa (eye worm) hypothetical protein 0.0017 0.0189 0.0197
Brugia malayi Calcium binding EGF domain containing protein 0.0027 0.0585 0.0609
Onchocerca volvulus 0.0019 0.0267 0.0146
Onchocerca volvulus Neurogenic locus notch homolog 0.0268 1 1
Schistosoma mansoni notch 0.0108 0.3771 1
Toxoplasma gondii sushi domain (scr repeat) domain-containing protein 0.0025 0.0531 1
Onchocerca volvulus 0.0025 0.0531 0.0413
Echinococcus multilocularis neurogenic locus notch protein 0.0268 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0027 0.0585 0.0609
Loa Loa (eye worm) hypothetical protein 0.0019 0.0267 0.0278
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0019 0.0267 0.0278
Schistosoma mansoni notch 0.0032 0.0798 0.1852
Loa Loa (eye worm) hypothetical protein 0.0019 0.0267 0.0278
Loa Loa (eye worm) hypothetical protein 0.0017 0.0189 0.0197
Loa Loa (eye worm) hypothetical protein 0.0027 0.0585 0.0609
Loa Loa (eye worm) hypothetical protein 0.0019 0.0267 0.0278
Loa Loa (eye worm) hypothetical protein 0.0017 0.0189 0.0197
Echinococcus granulosus neurogenic locus notch protein 4 0.0017 0.0189 0.0067
Brugia malayi EGF-like domain containing protein 0.0142 0.507 0.5279
Loa Loa (eye worm) hypothetical protein 0.0015 0.0123 0.0128
Loa Loa (eye worm) transmembrane cell adhesion receptor mua-3 0.002 0.0318 0.0331
Loa Loa (eye worm) hypothetical protein 0.0025 0.0506 0.0527
Loa Loa (eye worm) hypothetical protein 0.0015 0.0123 0.0128
Onchocerca volvulus Neurogenic locus notch homolog 0.0025 0.0531 0.0413
Toxoplasma gondii sushi domain (scr repeat) domain-containing protein 0.0025 0.0531 1
Echinococcus multilocularis notch 0.0032 0.0798 0.0684
Loa Loa (eye worm) hypothetical protein 0.0025 0.0531 0.0553
Schistosoma mansoni hypothetical protein 0.0025 0.0531 0.1119
Loa Loa (eye worm) hypothetical protein 0.0027 0.0585 0.0609

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay ChEMBL. 25857941
IC50 (binding) = 3 nM Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay ChEMBL. 25857941
IC50 (functional) = 15 nM Anticancer activity against human TALL-1 cells assessed as cell number by coulter channelyzer ChEMBL. 25857941
Stabilty (ADMET) = 7 % Metabolic stability in mouse liver microsomes assessed as fraction of 0.5 uM parent compound remaining after 10 mins ChEMBL. 25857941
Stabilty (ADMET) = 23 % Metabolic stability in human liver microsomes assessed as fraction of 0.5 uM parent compound remaining after 10 mins ChEMBL. 25857941

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25857941

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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